REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1ezr_1_B DATA FIRST_RESID 2 DATA SEQUENCE PRKIILDCDP GIDDAVAIFL AHGNPEIELL AITTVVGNQS LEKVTQNARL DATA SEQUENCE VADVAGIVGV PVAAGCTKPL VRGVRNASHI HGETGMGNVS YPPEFKTKLD DATA SEQUENCE GRHAVQLIID LIMSHEPKTI TLVPTGGLTN IAMAVRLEPR IVDRVKEVVL DATA SEQUENCE MGGGYHTGNA SPVAEFNVFI DPEAAHIVFN ESWNVTMVGL DLTHLALATP DATA SEQUENCE AVQKRVREVG TKPAAFMLQI LDFYTKVYEK EHDTYGKVHD PCAVAYVIDP DATA SEQUENCE TVMTTERVPV DIELNGALTT GMTVADFRYP RPKNCRTQVA VKLDFDKFWC DATA SEQUENCE LVIDALERIG DP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.296 177.300 -0.006 0.000 1.155 2 P CA 0.000 63.095 63.100 -0.009 0.000 0.800 2 P CB 0.000 31.697 31.700 -0.006 0.000 0.726 3 R N 1.782 122.273 120.500 -0.014 0.000 2.316 3 R HA 0.309 4.647 4.340 -0.003 0.000 0.314 3 R C 0.177 176.469 176.300 -0.013 0.000 1.069 3 R CA -0.427 55.663 56.100 -0.016 0.000 0.959 3 R CB 1.110 31.393 30.300 -0.028 0.000 0.987 3 R HN 0.302 nan 8.270 nan 0.000 0.446 4 K N 4.354 124.746 120.400 -0.012 0.000 2.322 4 K HA 0.290 4.608 4.320 -0.003 0.000 0.283 4 K C 0.397 176.972 176.600 -0.042 0.000 1.042 4 K CA -0.009 56.263 56.287 -0.025 0.000 0.958 4 K CB 0.718 33.198 32.500 -0.034 0.000 0.984 4 K HN 0.550 nan 8.250 nan 0.000 0.473 5 I N -0.910 119.635 120.570 -0.043 0.000 3.191 5 I HA 0.563 4.731 4.170 -0.003 0.000 0.313 5 I C -1.195 174.892 176.117 -0.049 0.000 1.193 5 I CA -1.270 60.002 61.300 -0.046 0.000 0.968 5 I CB 1.922 39.906 38.000 -0.027 0.000 1.262 5 I HN 0.440 nan 8.210 nan 0.000 0.456 6 I N 3.550 124.091 120.570 -0.049 0.000 2.468 6 I HA 0.315 4.483 4.170 -0.003 0.000 0.285 6 I C -1.344 174.753 176.117 -0.034 0.000 1.039 6 I CA -0.682 60.593 61.300 -0.042 0.000 1.074 6 I CB 2.106 40.078 38.000 -0.046 0.000 1.228 6 I HN 0.405 nan 8.210 nan 0.000 0.436 7 L N 6.628 127.837 121.223 -0.024 0.000 2.270 7 L HA 0.378 4.716 4.340 -0.003 0.000 0.286 7 L C -0.466 176.390 176.870 -0.022 0.000 1.059 7 L CA 0.052 54.880 54.840 -0.021 0.000 0.839 7 L CB 0.622 42.674 42.059 -0.012 0.000 1.221 7 L HN 0.442 nan 8.230 nan 0.000 0.431 8 D N 3.986 124.374 120.400 -0.021 0.000 2.280 8 D HA 0.554 5.192 4.640 -0.003 0.000 0.243 8 D C -0.513 175.778 176.300 -0.014 0.000 1.129 8 D CA -0.082 53.909 54.000 -0.015 0.000 0.848 8 D CB 0.592 41.388 40.800 -0.008 0.000 1.107 8 D HN 0.712 nan 8.370 nan 0.000 0.471 9 C N 1.921 121.211 119.300 -0.017 0.000 3.316 9 C HA 0.748 5.206 4.460 -0.003 0.000 0.360 9 C C -1.477 173.501 174.990 -0.020 0.000 1.560 9 C CA -0.873 58.135 59.018 -0.017 0.000 1.229 9 C CB 1.535 29.260 27.740 -0.025 0.000 1.823 9 C HN 0.645 nan 8.230 nan 0.000 0.440 10 D N -1.712 118.676 120.400 -0.021 0.000 2.772 10 D HA 0.311 4.949 4.640 -0.003 0.000 0.326 10 D C -2.911 173.370 176.300 -0.033 0.000 1.207 10 D CA -1.325 52.661 54.000 -0.023 0.000 0.777 10 D CB -0.336 40.456 40.800 -0.014 0.000 1.169 10 D HN 0.331 nan 8.370 nan 0.000 0.506 11 P HA 0.144 nan 4.420 nan 0.000 0.251 11 P C 0.341 177.621 177.300 -0.035 0.000 1.105 11 P CA 1.157 64.239 63.100 -0.029 0.000 0.775 11 P CB 0.302 31.993 31.700 -0.016 0.000 0.689 12 G N 1.916 110.676 108.800 -0.066 0.000 2.708 12 G HA2 0.418 4.376 3.960 -0.003 0.000 0.289 12 G HA3 0.418 4.376 3.960 -0.003 0.000 0.289 12 G C 0.723 175.569 174.900 -0.089 0.000 1.416 12 G CA -0.937 44.076 45.100 -0.145 0.000 0.829 12 G HN 0.245 nan 8.290 nan 0.000 0.480 13 I N 0.056 120.571 120.570 -0.090 0.000 2.145 13 I HA -0.197 3.971 4.170 -0.003 0.000 0.244 13 I C 2.028 178.142 176.117 -0.005 0.000 1.075 13 I CA 1.728 63.027 61.300 -0.001 0.000 1.332 13 I CB -0.460 37.586 38.000 0.076 0.000 1.033 13 I HN 0.378 nan 8.210 nan 0.000 0.410 14 D N 1.306 121.710 120.400 0.007 0.000 2.106 14 D HA -0.213 4.425 4.640 -0.003 0.000 0.191 14 D C 1.837 178.140 176.300 0.005 0.000 0.997 14 D CA 2.210 56.236 54.000 0.044 0.000 0.834 14 D CB -0.442 40.413 40.800 0.091 0.000 0.956 14 D HN 0.515 nan 8.370 nan 0.000 0.448 15 D N 0.654 121.040 120.400 -0.023 0.000 2.144 15 D HA -0.084 4.554 4.640 -0.003 0.000 0.199 15 D C 2.037 178.282 176.300 -0.090 0.000 0.984 15 D CA 1.351 55.327 54.000 -0.040 0.000 0.834 15 D CB -0.159 40.617 40.800 -0.041 0.000 0.955 15 D HN 0.158 nan 8.370 nan 0.000 0.465 16 A N 0.494 123.238 122.820 -0.127 0.000 1.883 16 A HA -0.169 4.149 4.320 -0.003 0.000 0.217 16 A C 2.369 179.642 177.584 -0.517 0.000 1.186 16 A CA 1.260 53.121 52.037 -0.294 0.000 0.624 16 A CB -0.923 17.963 19.000 -0.190 0.000 0.822 16 A HN 0.157 nan 8.150 nan 0.000 0.444 17 V N -0.114 119.635 119.914 -0.275 0.000 2.407 17 V HA -0.252 3.866 4.120 -0.003 0.000 0.248 17 V C 3.012 179.082 176.094 -0.041 0.000 1.055 17 V CA 1.848 64.069 62.300 -0.132 0.000 1.049 17 V CB -1.269 30.585 31.823 0.051 0.000 0.662 17 V HN 0.631 nan 8.190 nan 0.000 0.455 18 A N 0.080 122.877 122.820 -0.038 0.000 1.902 18 A HA -0.179 4.139 4.320 -0.003 0.000 0.217 18 A C 2.169 179.765 177.584 0.020 0.000 1.181 18 A CA 1.930 53.973 52.037 0.009 0.000 0.623 18 A CB -0.525 18.479 19.000 0.007 0.000 0.818 18 A HN 0.516 nan 8.150 nan 0.000 0.443 19 I N -1.498 119.050 120.570 -0.036 0.000 2.226 19 I HA -0.249 3.919 4.170 -0.003 0.000 0.245 19 I C 2.351 178.588 176.117 0.200 0.000 1.100 19 I CA 1.281 62.594 61.300 0.021 0.000 1.374 19 I CB -0.392 37.571 38.000 -0.062 0.000 1.057 19 I HN 0.384 nan 8.210 nan 0.000 0.413 20 F N -0.072 119.925 119.950 0.078 0.000 2.075 20 F HA -0.276 4.249 4.527 -0.003 0.000 0.297 20 F C 2.502 178.350 175.800 0.079 0.000 1.113 20 F CA 0.554 58.611 58.000 0.095 0.000 1.218 20 F CB -0.281 38.775 39.000 0.093 0.000 0.984 20 F HN 0.081 nan 8.300 nan 0.000 0.472 21 L N 0.907 122.277 121.223 0.245 0.000 2.012 21 L HA -0.191 4.147 4.340 -0.003 0.000 0.210 21 L C 2.437 179.361 176.870 0.090 0.000 1.073 21 L CA 1.987 56.893 54.840 0.110 0.000 0.748 21 L CB -1.069 41.016 42.059 0.043 0.000 0.891 21 L HN 0.056 nan 8.230 nan 0.000 0.431 22 A N -1.485 121.399 122.820 0.107 0.000 1.877 22 A HA -0.302 4.016 4.320 -0.003 0.000 0.216 22 A C 2.312 179.965 177.584 0.114 0.000 1.186 22 A CA 1.869 53.958 52.037 0.087 0.000 0.620 22 A CB -1.044 18.004 19.000 0.079 0.000 0.822 22 A HN 0.711 nan 8.150 nan 0.000 0.443 23 H N -0.481 118.627 119.070 0.063 0.000 2.299 23 H HA 0.010 4.564 4.556 -0.003 0.000 0.302 23 H C 2.188 177.534 175.328 0.030 0.000 1.078 23 H CA 1.940 58.019 56.048 0.051 0.000 1.323 23 H CB -0.673 29.138 29.762 0.081 0.000 1.381 23 H HN 0.324 nan 8.280 nan 0.000 0.498 24 G N 0.350 109.146 108.800 -0.006 0.000 2.432 24 G HA2 -0.253 3.705 3.960 -0.003 0.000 0.219 24 G HA3 -0.253 3.705 3.960 -0.003 0.000 0.219 24 G C 0.945 175.788 174.900 -0.096 0.000 1.135 24 G CA 0.281 45.321 45.100 -0.099 0.000 0.767 24 G HN 0.433 nan 8.290 nan 0.000 0.550 25 N N 0.856 119.525 118.700 -0.051 0.000 2.497 25 N HA 0.126 4.864 4.740 -0.003 0.000 0.271 25 N C -1.293 174.181 175.510 -0.059 0.000 1.142 25 N CA -1.455 51.565 53.050 -0.050 0.000 0.965 25 N CB 2.315 40.784 38.487 -0.031 0.000 1.077 25 N HN -0.046 nan 8.380 nan 0.000 0.462 26 P HA -0.038 nan 4.420 nan 0.000 0.222 26 P C 0.610 177.888 177.300 -0.036 0.000 1.153 26 P CA 0.877 63.947 63.100 -0.051 0.000 0.798 26 P CB 0.526 32.198 31.700 -0.046 0.000 0.796 27 E N -0.683 119.496 120.200 -0.034 0.000 2.347 27 E HA 0.009 4.357 4.350 -0.003 0.000 0.196 27 E C 0.459 177.044 176.600 -0.024 0.000 1.008 27 E CA 0.353 56.735 56.400 -0.029 0.000 0.852 27 E CB -0.516 29.163 29.700 -0.034 0.000 0.783 27 E HN 0.201 nan 8.360 nan 0.000 0.505 28 I N 0.422 120.980 120.570 -0.020 0.000 2.412 28 I HA 0.190 4.358 4.170 -0.003 0.000 0.296 28 I C -0.183 175.933 176.117 -0.000 0.000 0.987 28 I CA -0.782 60.513 61.300 -0.009 0.000 1.180 28 I CB 1.831 39.832 38.000 0.001 0.000 1.340 28 I HN -0.192 nan 8.210 nan 0.000 0.455 29 E N 6.019 126.221 120.200 0.005 0.000 2.256 29 E HA 0.242 4.590 4.350 -0.003 0.000 0.243 29 E C -1.170 175.442 176.600 0.019 0.000 0.925 29 E CA -0.880 55.530 56.400 0.016 0.000 0.748 29 E CB 0.721 30.432 29.700 0.017 0.000 1.206 29 E HN 0.395 nan 8.360 nan 0.000 0.428 30 L N 5.939 127.185 121.223 0.039 0.000 2.638 30 L HA -0.006 4.332 4.340 -0.003 0.000 0.273 30 L C 0.573 177.457 176.870 0.023 0.000 1.147 30 L CA 0.778 55.640 54.840 0.036 0.000 0.941 30 L CB 0.133 42.235 42.059 0.071 0.000 1.251 30 L HN 0.826 nan 8.230 nan 0.000 0.479 31 L N 4.250 125.468 121.223 -0.007 0.000 2.179 31 L HA 0.192 4.530 4.340 -0.003 0.000 0.208 31 L C 0.861 177.724 176.870 -0.012 0.000 1.096 31 L CA 0.839 55.667 54.840 -0.021 0.000 0.779 31 L CB -0.225 41.779 42.059 -0.091 0.000 0.922 31 L HN 0.823 nan 8.230 nan 0.000 0.443 32 A N -0.660 122.151 122.820 -0.016 0.000 2.567 32 A HA 0.581 4.899 4.320 -0.003 0.000 0.291 32 A C -1.474 176.098 177.584 -0.020 0.000 1.048 32 A CA -0.554 51.474 52.037 -0.015 0.000 0.661 32 A CB 0.881 19.872 19.000 -0.015 0.000 1.288 32 A HN -0.013 nan 8.150 nan 0.000 0.424 33 I N 2.198 122.753 120.570 -0.027 0.000 2.411 33 I HA 0.424 4.592 4.170 -0.003 0.000 0.284 33 I C 0.137 176.231 176.117 -0.038 0.000 1.012 33 I CA -0.393 60.887 61.300 -0.033 0.000 1.119 33 I CB 2.062 40.035 38.000 -0.044 0.000 1.261 33 I HN 0.772 nan 8.210 nan 0.000 0.448 34 T N 0.898 115.433 114.554 -0.030 0.000 2.925 34 T HA 0.529 4.877 4.350 -0.003 0.000 0.285 34 T C -0.117 174.561 174.700 -0.036 0.000 1.021 34 T CA -0.668 61.415 62.100 -0.030 0.000 1.042 34 T CB 2.181 71.045 68.868 -0.008 0.000 1.037 34 T HN 0.359 nan 8.240 nan 0.000 0.481 35 T N 1.519 116.044 114.554 -0.049 0.000 2.885 35 T HA 0.697 5.045 4.350 -0.003 0.000 0.285 35 T C -0.499 174.177 174.700 -0.041 0.000 1.019 35 T CA -0.580 61.490 62.100 -0.051 0.000 1.010 35 T CB 1.192 70.016 68.868 -0.073 0.000 1.022 35 T HN 0.913 nan 8.240 nan 0.000 0.466 36 V N 0.961 120.862 119.914 -0.023 0.000 2.925 36 V HA 0.776 4.894 4.120 -0.003 0.000 0.311 36 V C 0.225 176.318 176.094 -0.000 0.000 1.104 36 V CA -1.142 61.155 62.300 -0.005 0.000 0.954 36 V CB 1.326 33.160 31.823 0.018 0.000 1.022 36 V HN 0.682 nan 8.190 nan 0.000 0.427 37 V N 3.300 123.219 119.914 0.008 0.000 2.999 37 V HA 0.686 4.804 4.120 -0.003 0.000 0.307 37 V C 0.881 176.991 176.094 0.025 0.000 1.084 37 V CA 1.720 64.029 62.300 0.015 0.000 1.155 37 V CB 0.916 32.752 31.823 0.022 0.000 0.975 37 V HN 1.638 nan 8.190 nan 0.000 0.490 38 G N 3.107 111.923 108.800 0.027 0.000 3.319 38 G HA2 0.094 4.052 3.960 -0.003 0.000 0.158 38 G HA3 0.094 4.052 3.960 -0.003 0.000 0.158 38 G C 0.682 175.606 174.900 0.040 0.000 1.205 38 G CA 0.393 45.515 45.100 0.037 0.000 1.252 38 G HN 0.564 nan 8.290 nan 0.000 0.668 39 N N 0.290 118.996 118.700 0.010 0.000 2.244 39 N HA -0.008 4.730 4.740 -0.003 0.000 0.183 39 N C 0.275 175.794 175.510 0.016 0.000 1.016 39 N CA 0.893 53.943 53.050 0.000 0.000 0.866 39 N CB 0.090 38.526 38.487 -0.084 0.000 0.980 39 N HN 0.471 nan 8.380 nan 0.000 0.430 40 Q N 0.297 120.105 119.800 0.013 0.000 2.297 40 Q HA 0.256 4.594 4.340 -0.003 0.000 0.269 40 Q C -0.048 175.970 176.000 0.031 0.000 1.051 40 Q CA -0.682 55.139 55.803 0.031 0.000 0.869 40 Q CB 1.651 30.411 28.738 0.037 0.000 1.346 40 Q HN 0.083 nan 8.270 nan 0.000 0.457 41 S N 0.081 115.804 115.700 0.037 0.000 2.572 41 S HA -0.044 4.423 4.470 -0.003 0.000 0.267 41 S C 0.994 175.605 174.600 0.018 0.000 1.361 41 S CA -0.424 57.793 58.200 0.029 0.000 1.009 41 S CB 0.372 63.592 63.200 0.033 0.000 0.888 41 S HN 0.681 nan 8.310 nan 0.000 0.553 42 L N 1.361 122.587 121.223 0.006 0.000 2.017 42 L HA -0.115 4.223 4.340 -0.003 0.000 0.208 42 L C 2.695 179.552 176.870 -0.022 0.000 1.073 42 L CA 2.141 56.972 54.840 -0.014 0.000 0.745 42 L CB -1.029 41.014 42.059 -0.027 0.000 0.894 42 L HN 0.879 nan 8.230 nan 0.000 0.432 43 E N -0.396 119.796 120.200 -0.014 0.000 2.038 43 E HA -0.283 4.065 4.350 -0.003 0.000 0.195 43 E C 2.082 178.678 176.600 -0.006 0.000 1.000 43 E CA 1.220 57.609 56.400 -0.019 0.000 0.803 43 E CB -0.788 28.912 29.700 -0.001 0.000 0.750 43 E HN 0.425 nan 8.360 nan 0.000 0.448 44 K N 1.100 121.521 120.400 0.034 0.000 2.020 44 K HA -0.098 4.219 4.320 -0.003 0.000 0.212 44 K C 2.319 178.958 176.600 0.065 0.000 1.050 44 K CA 1.011 57.348 56.287 0.084 0.000 0.929 44 K CB -0.662 31.897 32.500 0.098 0.000 0.714 44 K HN 0.082 nan 8.250 nan 0.000 0.443 45 V N 0.982 120.912 119.914 0.028 0.000 2.332 45 V HA -0.254 3.864 4.120 -0.003 0.000 0.248 45 V C 2.188 178.262 176.094 -0.034 0.000 1.055 45 V CA 2.282 64.585 62.300 0.006 0.000 1.038 45 V CB -0.493 31.325 31.823 -0.008 0.000 0.651 45 V HN 0.453 nan 8.190 nan 0.000 0.450 46 T N -0.846 113.669 114.554 -0.066 0.000 2.746 46 T HA -0.225 4.123 4.350 -0.003 0.000 0.267 46 T C 1.848 176.424 174.700 -0.208 0.000 1.039 46 T CA 1.476 63.502 62.100 -0.124 0.000 1.142 46 T CB -0.227 68.566 68.868 -0.125 0.000 0.866 46 T HN 0.547 nan 8.240 nan 0.000 0.444 47 Q N 0.914 120.589 119.800 -0.209 0.000 2.061 47 Q HA -0.144 4.194 4.340 -0.003 0.000 0.204 47 Q C 2.365 178.179 176.000 -0.310 0.000 0.984 47 Q CA 1.202 56.768 55.803 -0.395 0.000 0.846 47 Q CB -0.314 28.189 28.738 -0.392 0.000 0.902 47 Q HN 0.446 nan 8.270 nan 0.000 0.421 48 N N 0.727 119.421 118.700 -0.011 0.000 2.104 48 N HA -0.154 4.584 4.740 -0.003 0.000 0.190 48 N C 1.672 177.184 175.510 0.004 0.000 1.024 48 N CA 1.395 54.526 53.050 0.136 0.000 0.853 48 N CB -0.459 38.120 38.487 0.152 0.000 1.008 48 N HN 0.264 nan 8.380 nan 0.000 0.424 49 A N 1.718 124.485 122.820 -0.089 0.000 1.865 49 A HA -0.161 4.157 4.320 -0.003 0.000 0.217 49 A C 2.218 179.691 177.584 -0.185 0.000 1.191 49 A CA 1.535 53.501 52.037 -0.117 0.000 0.623 49 A CB -0.564 18.360 19.000 -0.127 0.000 0.826 49 A HN 0.296 nan 8.150 nan 0.000 0.444 50 R N -0.986 119.298 120.500 -0.359 0.000 2.105 50 R HA -0.131 4.207 4.340 -0.003 0.000 0.239 50 R C 2.123 178.199 176.300 -0.374 0.000 1.135 50 R CA 1.413 57.203 56.100 -0.515 0.000 0.967 50 R CB -0.642 29.034 30.300 -1.040 0.000 0.861 50 R HN 0.539 nan 8.270 nan 0.000 0.442 51 L N 0.979 122.060 121.223 -0.236 0.000 2.027 51 L HA -0.126 4.212 4.340 -0.003 0.000 0.206 51 L C 2.264 179.161 176.870 0.045 0.000 1.074 51 L CA 1.574 56.531 54.840 0.194 0.000 0.745 51 L CB -0.442 41.885 42.059 0.446 0.000 0.898 51 L HN 0.077 nan 8.230 nan 0.000 0.433 52 V N -1.266 118.648 119.914 -0.000 0.000 2.548 52 V HA -0.059 4.059 4.120 -0.003 0.000 0.249 52 V C 2.462 178.558 176.094 0.003 0.000 1.055 52 V CA 1.481 63.759 62.300 -0.037 0.000 1.065 52 V CB -1.348 30.454 31.823 -0.035 0.000 0.681 52 V HN 0.477 nan 8.190 nan 0.000 0.462 53 A N 0.356 123.149 122.820 -0.046 0.000 1.902 53 A HA -0.200 4.118 4.320 -0.003 0.000 0.217 53 A C 1.892 179.440 177.584 -0.060 0.000 1.181 53 A CA 2.069 54.064 52.037 -0.070 0.000 0.623 53 A CB -0.881 18.058 19.000 -0.102 0.000 0.818 53 A HN 0.591 nan 8.150 nan 0.000 0.443 54 D N -0.424 119.962 120.400 -0.023 0.000 2.097 54 D HA -0.091 4.547 4.640 -0.003 0.000 0.197 54 D C 2.050 178.329 176.300 -0.034 0.000 0.984 54 D CA 1.358 55.364 54.000 0.009 0.000 0.826 54 D CB -0.364 40.504 40.800 0.113 0.000 0.973 54 D HN 0.182 nan 8.370 nan 0.000 0.460 55 V N 0.945 120.811 119.914 -0.080 0.000 2.343 55 V HA -0.182 3.936 4.120 -0.003 0.000 0.247 55 V C 2.211 178.226 176.094 -0.132 0.000 1.051 55 V CA 1.792 63.999 62.300 -0.155 0.000 1.036 55 V CB -0.636 30.958 31.823 -0.381 0.000 0.654 55 V HN 0.212 nan 8.190 nan 0.000 0.451 56 A N -0.476 122.301 122.820 -0.072 0.000 2.238 56 A HA 0.378 4.696 4.320 -0.003 0.000 0.208 56 A C 1.862 179.384 177.584 -0.105 0.000 1.177 56 A CA 0.817 52.790 52.037 -0.107 0.000 0.804 56 A CB -0.727 18.293 19.000 0.032 0.000 0.823 56 A HN 1.213 nan 8.150 nan 0.000 0.482 57 G N -0.184 108.561 108.800 -0.090 0.000 2.305 57 G HA2 -0.253 3.705 3.960 -0.003 0.000 0.287 57 G HA3 -0.253 3.705 3.960 -0.003 0.000 0.287 57 G C -0.007 174.828 174.900 -0.107 0.000 1.036 57 G CA 0.486 45.549 45.100 -0.061 0.000 0.887 57 G HN 0.516 nan 8.290 nan 0.000 0.505 58 I N -0.401 120.024 120.570 -0.242 0.000 2.416 58 I HA 0.484 4.652 4.170 -0.003 0.000 0.288 58 I C 0.544 176.590 176.117 -0.118 0.000 1.051 58 I CA -0.362 60.737 61.300 -0.333 0.000 1.375 58 I CB 1.524 39.264 38.000 -0.435 0.000 1.407 58 I HN 0.031 nan 8.210 nan 0.000 0.516 59 V N 5.870 125.760 119.914 -0.041 0.000 2.925 59 V HA 0.776 4.894 4.120 -0.003 0.000 0.311 59 V C 0.568 176.669 176.094 0.012 0.000 1.104 59 V CA 0.476 62.770 62.300 -0.010 0.000 0.954 59 V CB 1.653 33.480 31.823 0.006 0.000 1.022 59 V HN 0.950 nan 8.190 nan 0.000 0.427 60 G N 4.218 113.023 108.800 0.007 0.000 2.195 60 G HA2 -0.167 3.791 3.960 -0.003 0.000 0.246 60 G HA3 -0.167 3.791 3.960 -0.003 0.000 0.246 60 G C -0.034 174.875 174.900 0.016 0.000 0.984 60 G CA 0.152 45.262 45.100 0.017 0.000 0.633 60 G HN 1.408 nan 8.290 nan 0.000 0.525 61 V N 3.502 123.418 119.914 0.004 0.000 2.350 61 V HA 0.491 4.609 4.120 -0.003 0.000 0.276 61 V C -1.208 174.878 176.094 -0.014 0.000 1.028 61 V CA -1.534 60.767 62.300 0.002 0.000 0.860 61 V CB 1.329 33.152 31.823 -0.001 0.000 0.990 61 V HN 0.269 nan 8.190 nan 0.000 0.453 62 P HA 0.188 nan 4.420 nan 0.000 0.269 62 P C -0.796 176.486 177.300 -0.031 0.000 1.209 62 P CA 0.026 63.117 63.100 -0.016 0.000 0.776 62 P CB 1.218 32.916 31.700 -0.003 0.000 0.876 63 V N 1.927 121.814 119.914 -0.045 0.000 2.483 63 V HA 0.618 4.736 4.120 -0.003 0.000 0.297 63 V C 0.016 176.072 176.094 -0.063 0.000 1.027 63 V CA -0.585 61.677 62.300 -0.064 0.000 0.855 63 V CB 1.441 33.208 31.823 -0.094 0.000 0.995 63 V HN 0.843 nan 8.190 nan 0.000 0.424 64 A N 3.989 126.774 122.820 -0.059 0.000 2.371 64 A HA 0.951 5.269 4.320 -0.003 0.000 0.311 64 A C -0.114 177.413 177.584 -0.095 0.000 1.068 64 A CA -0.352 51.647 52.037 -0.064 0.000 0.744 64 A CB 1.654 20.636 19.000 -0.031 0.000 1.239 64 A HN 1.283 nan 8.150 nan 0.000 0.435 65 A N 1.463 124.204 122.820 -0.133 0.000 2.331 65 A HA 0.684 5.002 4.320 -0.003 0.000 0.283 65 A C 0.806 178.194 177.584 -0.326 0.000 1.142 65 A CA 0.316 52.247 52.037 -0.177 0.000 0.812 65 A CB 0.297 19.201 19.000 -0.160 0.000 1.074 65 A HN 1.622 nan 8.150 nan 0.000 0.497 66 G N -0.003 108.624 108.800 -0.289 0.000 3.075 66 G HA2 0.398 4.356 3.960 -0.003 0.000 0.156 66 G HA3 0.398 4.356 3.960 -0.003 0.000 0.156 66 G C -0.050 174.651 174.900 -0.331 0.000 1.403 66 G CA -0.235 44.625 45.100 -0.401 0.000 1.033 66 G HN 0.869 nan 8.290 nan 0.000 0.589 67 C N 0.607 119.923 119.300 0.026 0.000 2.653 67 C HA 0.379 4.837 4.460 -0.003 0.000 0.421 67 C C 2.225 177.234 174.990 0.032 0.000 1.334 67 C CA 0.669 59.755 59.018 0.113 0.000 1.885 67 C CB 0.547 28.367 27.740 0.133 0.000 2.645 67 C HN 0.805 nan 8.230 nan 0.000 0.601 68 T N -0.679 113.899 114.554 0.040 0.000 3.044 68 T HA 0.153 4.501 4.350 -0.003 0.000 0.250 68 T C 0.284 175.000 174.700 0.027 0.000 1.081 68 T CA 0.428 62.540 62.100 0.020 0.000 1.040 68 T CB 0.073 68.951 68.868 0.016 0.000 0.962 68 T HN 0.761 nan 8.240 nan 0.000 0.506 69 K N 1.383 121.805 120.400 0.036 0.000 2.477 69 K HA 0.594 4.912 4.320 -0.003 0.000 0.255 69 K C -3.169 173.450 176.600 0.030 0.000 0.952 69 K CA -2.429 53.876 56.287 0.030 0.000 0.826 69 K CB 1.996 34.511 32.500 0.025 0.000 1.331 69 K HN -0.081 nan 8.250 nan 0.000 0.437 70 P HA 0.067 nan 4.420 nan 0.000 0.272 70 P C 0.471 177.778 177.300 0.012 0.000 1.240 70 P CA -0.570 62.540 63.100 0.017 0.000 0.791 70 P CB 0.476 32.176 31.700 -0.000 0.000 0.978 71 L N 1.950 123.181 121.223 0.014 0.000 1.951 71 L HA -0.206 4.132 4.340 -0.003 0.000 0.222 71 L C 2.097 178.965 176.870 -0.004 0.000 1.078 71 L CA 2.256 57.102 54.840 0.009 0.000 0.778 71 L CB -1.163 40.903 42.059 0.012 0.000 0.893 71 L HN 0.220 nan 8.230 nan 0.000 0.436 72 V N -2.241 117.663 119.914 -0.017 0.000 3.090 72 V HA 0.149 4.267 4.120 -0.003 0.000 0.237 72 V C 0.875 176.948 176.094 -0.035 0.000 1.209 72 V CA -0.238 62.047 62.300 -0.026 0.000 1.209 72 V CB 0.094 31.896 31.823 -0.033 0.000 0.971 72 V HN 0.234 nan 8.190 nan 0.000 0.477 73 R N 1.604 122.073 120.500 -0.052 0.000 2.643 73 R HA 0.314 4.652 4.340 -0.003 0.000 0.270 73 R C 0.423 176.697 176.300 -0.043 0.000 1.061 73 R CA 0.345 56.404 56.100 -0.069 0.000 1.107 73 R CB -0.135 30.092 30.300 -0.122 0.000 0.999 73 R HN 0.350 nan 8.270 nan 0.000 0.460 74 G N 0.131 108.909 108.800 -0.037 0.000 2.539 74 G HA2 0.297 4.255 3.960 -0.003 0.000 0.258 74 G HA3 0.297 4.255 3.960 -0.003 0.000 0.258 74 G C -0.673 174.221 174.900 -0.010 0.000 1.202 74 G CA -0.560 44.531 45.100 -0.015 0.000 0.851 74 G HN 0.373 nan 8.290 nan 0.000 0.556 75 V N 0.382 120.302 119.914 0.010 0.000 2.427 75 V HA 0.740 4.858 4.120 -0.003 0.000 0.286 75 V C 0.677 176.797 176.094 0.043 0.000 1.034 75 V CA -0.585 61.731 62.300 0.028 0.000 0.893 75 V CB 0.930 32.773 31.823 0.033 0.000 0.982 75 V HN 1.076 nan 8.190 nan 0.000 0.452 76 R N 3.624 124.164 120.500 0.067 0.000 2.408 76 R HA 0.438 4.776 4.340 -0.003 0.000 0.308 76 R C 1.061 177.409 176.300 0.080 0.000 1.210 76 R CA 0.449 56.596 56.100 0.080 0.000 1.115 76 R CB -1.348 29.020 30.300 0.114 0.000 1.127 76 R HN 1.358 nan 8.270 nan 0.000 0.523 77 N N 1.716 120.453 118.700 0.062 0.000 2.182 77 N HA -0.015 4.723 4.740 -0.003 0.000 0.192 77 N C 1.706 177.253 175.510 0.062 0.000 1.007 77 N CA 2.045 55.129 53.050 0.057 0.000 0.873 77 N CB -0.422 38.093 38.487 0.048 0.000 0.998 77 N HN 2.261 nan 8.380 nan 0.000 0.436 78 A N -1.823 121.037 122.820 0.067 0.000 1.991 78 A HA 0.235 4.553 4.320 -0.003 0.000 0.257 78 A C 0.784 178.404 177.584 0.059 0.000 1.283 78 A CA 1.229 53.306 52.037 0.068 0.000 0.762 78 A CB -2.125 16.928 19.000 0.087 0.000 1.135 78 A HN 1.947 nan 8.150 nan 0.000 0.321 79 S N -0.386 115.348 115.700 0.056 0.000 2.489 79 S HA 0.806 5.274 4.470 -0.003 0.000 0.291 79 S C 0.484 175.118 174.600 0.057 0.000 1.151 79 S CA 0.750 58.986 58.200 0.059 0.000 1.082 79 S CB 0.949 64.184 63.200 0.058 0.000 1.019 79 S HN 2.296 nan 8.310 nan 0.000 0.492 80 H N -0.031 119.078 119.070 0.065 0.000 3.722 80 H HA 0.562 5.116 4.556 -0.003 0.000 0.277 80 H C 0.229 175.598 175.328 0.068 0.000 1.129 80 H CA 0.066 56.148 56.048 0.058 0.000 1.087 80 H CB -1.626 28.163 29.762 0.046 0.000 3.199 80 H HN 1.762 nan 8.280 nan 0.000 0.779 81 I N 1.500 122.129 120.570 0.099 0.000 2.671 81 I HA 0.530 4.698 4.170 -0.003 0.000 0.285 81 I C 1.337 177.520 176.117 0.110 0.000 1.148 81 I CA 1.328 62.710 61.300 0.137 0.000 1.386 81 I CB -2.311 35.815 38.000 0.210 0.000 1.406 81 I HN 1.096 nan 8.210 nan 0.000 0.540 82 H N 4.377 123.493 119.070 0.078 0.000 2.325 82 H HA 0.042 4.596 4.556 -0.003 0.000 0.296 82 H C 2.332 177.713 175.328 0.088 0.000 1.053 82 H CA 1.747 57.828 56.048 0.055 0.000 1.204 82 H CB -0.758 29.009 29.762 0.008 0.000 1.383 82 H HN 1.359 nan 8.280 nan 0.000 0.532 83 G N 0.320 109.208 108.800 0.146 0.000 3.379 83 G HA2 0.417 4.375 3.960 -0.003 0.000 0.253 83 G HA3 0.417 4.375 3.960 -0.003 0.000 0.253 83 G C 0.515 175.507 174.900 0.153 0.000 1.262 83 G CA 0.872 46.078 45.100 0.175 0.000 0.959 83 G HN 1.089 nan 8.290 nan 0.000 0.524 84 E N -0.078 120.203 120.200 0.135 0.000 2.259 84 E HA 0.518 4.866 4.350 -0.003 0.000 0.281 84 E C 1.050 177.603 176.600 -0.079 0.000 1.027 84 E CA -0.013 56.367 56.400 -0.034 0.000 0.838 84 E CB 0.633 30.383 29.700 0.083 0.000 1.066 84 E HN 0.350 nan 8.360 nan 0.000 0.401 85 T N -0.679 113.765 114.554 -0.184 0.000 3.571 85 T HA 0.428 4.776 4.350 -0.003 0.000 0.217 85 T C 1.829 176.362 174.700 -0.278 0.000 0.925 85 T CA 0.973 62.966 62.100 -0.178 0.000 1.376 85 T CB -0.163 68.589 68.868 -0.193 0.000 1.375 85 T HN 0.654 nan 8.240 nan 0.000 0.404 86 G N 0.993 109.496 108.800 -0.494 0.000 2.549 86 G HA2 0.455 4.413 3.960 -0.003 0.000 0.219 86 G HA3 0.455 4.413 3.960 -0.003 0.000 0.219 86 G C 0.153 174.791 174.900 -0.437 0.000 1.677 86 G CA -0.287 44.198 45.100 -1.025 0.000 0.929 86 G HN 0.541 nan 8.290 nan 0.000 0.549 87 M N 1.212 120.640 119.600 -0.287 0.000 2.044 87 M HA 0.491 4.969 4.480 -0.003 0.000 0.333 87 M C 0.693 176.834 176.300 -0.265 0.000 1.004 87 M CA 0.671 55.940 55.300 -0.051 0.000 0.954 87 M CB 0.780 33.465 32.600 0.142 0.000 1.468 87 M HN 0.895 nan 8.290 nan 0.000 0.414 88 G N 4.259 112.775 108.800 -0.474 0.000 2.556 88 G HA2 -0.399 3.559 3.960 -0.003 0.000 0.283 88 G HA3 -0.399 3.559 3.960 -0.003 0.000 0.283 88 G C 0.032 174.152 174.900 -1.300 0.000 1.177 88 G CA 0.626 44.815 45.100 -1.519 0.000 0.978 88 G HN 0.934 nan 8.290 nan 0.000 0.554 89 N N -0.022 118.020 118.700 -1.096 0.000 2.398 89 N HA 0.285 5.023 4.740 -0.003 0.000 0.188 89 N C 0.649 175.971 175.510 -0.313 0.000 1.122 89 N CA 0.787 53.513 53.050 -0.539 0.000 0.866 89 N CB 0.299 38.609 38.487 -0.294 0.000 0.970 89 N HN 0.611 nan 8.380 nan 0.000 0.462 90 V N 1.450 121.183 119.914 -0.303 0.000 2.583 90 V HA 0.277 4.395 4.120 -0.003 0.000 0.287 90 V C 0.447 176.436 176.094 -0.175 0.000 1.051 90 V CA -0.654 61.565 62.300 -0.135 0.000 1.010 90 V CB 1.058 32.889 31.823 0.014 0.000 0.988 90 V HN 0.417 nan 8.190 nan 0.000 0.478 91 S N 4.075 119.703 115.700 -0.120 0.000 2.690 91 S HA 0.669 5.137 4.470 -0.003 0.000 0.291 91 S C -0.798 173.752 174.600 -0.082 0.000 1.138 91 S CA -0.777 57.314 58.200 -0.182 0.000 1.013 91 S CB 0.807 63.944 63.200 -0.105 0.000 1.053 91 S HN 0.451 nan 8.310 nan 0.000 0.539 92 Y N 1.722 122.024 120.300 0.004 0.000 2.309 92 Y HA 0.367 4.915 4.550 -0.003 0.000 0.327 92 Y C -1.507 174.286 175.900 -0.178 0.000 1.172 92 Y CA -1.828 56.235 58.100 -0.062 0.000 1.280 92 Y CB 0.394 38.812 38.460 -0.069 0.000 1.234 92 Y HN 0.507 nan 8.280 nan 0.000 0.512 93 P HA 0.078 nan 4.420 nan 0.000 0.274 93 P C -2.098 175.050 177.300 -0.254 0.000 1.246 93 P CA -1.440 61.561 63.100 -0.166 0.000 0.795 93 P CB 0.574 32.171 31.700 -0.171 0.000 1.006 94 P HA -0.097 nan 4.420 nan 0.000 0.216 94 P C 0.264 177.446 177.300 -0.197 0.000 1.153 94 P CA 1.598 64.615 63.100 -0.137 0.000 0.858 94 P CB 0.364 32.016 31.700 -0.079 0.000 0.789 95 E N -2.100 117.970 120.200 -0.218 0.000 2.312 95 E HA 0.532 4.880 4.350 -0.003 0.000 0.267 95 E C -1.210 175.238 176.600 -0.252 0.000 0.894 95 E CA -0.729 55.557 56.400 -0.189 0.000 0.773 95 E CB 1.567 31.226 29.700 -0.069 0.000 1.241 95 E HN -0.147 nan 8.360 nan 0.000 0.432 96 F N 1.875 121.808 119.950 -0.028 0.000 2.420 96 F HA 0.319 4.844 4.527 -0.003 0.000 0.342 96 F C 1.394 177.176 175.800 -0.030 0.000 1.113 96 F CA -0.424 57.554 58.000 -0.036 0.000 1.059 96 F CB 1.401 40.364 39.000 -0.062 0.000 1.128 96 F HN 0.411 nan 8.300 nan 0.000 0.475 97 K N 0.511 121.030 120.400 0.198 0.000 1.984 97 K HA -0.072 4.246 4.320 -0.003 0.000 0.209 97 K C 0.820 177.462 176.600 0.071 0.000 1.046 97 K CA 1.262 57.605 56.287 0.094 0.000 0.934 97 K CB -0.117 32.420 32.500 0.062 0.000 0.717 97 K HN 0.716 nan 8.250 nan 0.000 0.438 98 T N 1.108 115.694 114.554 0.054 0.000 2.870 98 T HA 0.120 4.468 4.350 -0.003 0.000 0.300 98 T C -0.120 174.570 174.700 -0.016 0.000 0.989 98 T CA -0.607 61.489 62.100 -0.007 0.000 1.139 98 T CB 0.816 69.650 68.868 -0.058 0.000 0.920 98 T HN -0.074 nan 8.240 nan 0.000 0.537 99 K N 2.062 122.451 120.400 -0.018 0.000 2.106 99 K HA 0.458 4.776 4.320 -0.003 0.000 0.246 99 K C -0.502 176.068 176.600 -0.050 0.000 0.987 99 K CA -1.039 55.236 56.287 -0.020 0.000 0.904 99 K CB 1.296 33.794 32.500 -0.004 0.000 1.071 99 K HN 0.453 nan 8.250 nan 0.000 0.453 100 L N 1.993 123.186 121.223 -0.051 0.000 2.276 100 L HA 0.119 4.457 4.340 -0.003 0.000 0.286 100 L C 0.232 177.078 176.870 -0.039 0.000 1.061 100 L CA 0.115 54.917 54.840 -0.063 0.000 0.807 100 L CB 0.688 42.704 42.059 -0.071 0.000 1.177 100 L HN 0.507 nan 8.230 nan 0.000 0.429 101 D N 2.723 123.100 120.400 -0.037 0.000 2.423 101 D HA -0.013 4.624 4.640 -0.003 0.000 0.238 101 D C 0.952 177.244 176.300 -0.014 0.000 1.142 101 D CA 0.745 54.734 54.000 -0.019 0.000 0.884 101 D CB 1.706 42.497 40.800 -0.014 0.000 1.199 101 D HN 0.789 nan 8.370 nan 0.000 0.438 102 G N 3.930 112.729 108.800 -0.002 0.000 2.443 102 G HA2 -0.154 3.804 3.960 -0.003 0.000 0.219 102 G HA3 -0.154 3.804 3.960 -0.003 0.000 0.219 102 G C 0.897 175.806 174.900 0.015 0.000 1.131 102 G CA 0.285 45.388 45.100 0.004 0.000 0.775 102 G HN 0.551 nan 8.290 nan 0.000 0.547 103 R N -0.007 120.507 120.500 0.024 0.000 2.532 103 R HA 0.261 4.599 4.340 -0.003 0.000 0.272 103 R C -0.568 175.776 176.300 0.073 0.000 1.032 103 R CA -0.897 55.234 56.100 0.052 0.000 1.089 103 R CB 0.414 30.745 30.300 0.052 0.000 1.098 103 R HN 0.139 nan 8.270 nan 0.000 0.526 104 H N 1.017 120.086 119.070 -0.002 0.000 2.848 104 H HA 0.042 4.596 4.556 -0.004 0.000 0.341 104 H C 0.929 176.256 175.328 -0.001 0.000 1.060 104 H CA 0.825 56.872 56.048 -0.002 0.000 1.444 104 H CB 1.380 31.143 29.762 0.001 0.000 1.446 104 H HN 0.739 nan 8.280 nan 0.000 0.583 105 A N 5.135 128.016 122.820 0.102 0.000 1.940 105 A HA -0.203 4.115 4.320 -0.003 0.000 0.221 105 A C 2.690 180.409 177.584 0.225 0.000 1.190 105 A CA 2.083 54.194 52.037 0.125 0.000 0.647 105 A CB -0.897 18.113 19.000 0.017 0.000 0.821 105 A HN 0.572 nan 8.150 nan 0.000 0.457 106 V N -0.498 119.668 119.914 0.420 0.000 2.287 106 V HA -0.297 3.820 4.120 -0.003 0.000 0.248 106 V C 2.756 178.888 176.094 0.064 0.000 1.053 106 V CA 2.472 64.852 62.300 0.133 0.000 1.027 106 V CB -0.722 31.057 31.823 -0.074 0.000 0.646 106 V HN 0.704 nan 8.190 nan 0.000 0.447 107 Q N -0.322 119.515 119.800 0.062 0.000 2.084 107 Q HA -0.198 4.140 4.340 -0.003 0.000 0.202 107 Q C 1.978 178.007 176.000 0.049 0.000 0.978 107 Q CA 1.846 57.671 55.803 0.036 0.000 0.844 107 Q CB -0.699 28.063 28.738 0.040 0.000 0.898 107 Q HN 0.511 nan 8.270 nan 0.000 0.426 108 L N 0.026 121.288 121.223 0.065 0.000 2.013 108 L HA -0.163 4.174 4.340 -0.003 0.000 0.212 108 L C 2.061 178.954 176.870 0.038 0.000 1.073 108 L CA 1.796 56.664 54.840 0.047 0.000 0.753 108 L CB -0.677 41.406 42.059 0.041 0.000 0.890 108 L HN 0.378 nan 8.230 nan 0.000 0.432 109 I N -0.941 119.654 120.570 0.043 0.000 2.163 109 I HA -0.351 3.817 4.170 -0.003 0.000 0.243 109 I C 2.473 178.612 176.117 0.036 0.000 1.085 109 I CA 1.741 63.062 61.300 0.034 0.000 1.347 109 I CB -0.407 37.621 38.000 0.046 0.000 1.044 109 I HN 0.260 nan 8.210 nan 0.000 0.408 110 I N 0.575 121.168 120.570 0.038 0.000 2.286 110 I HA -0.298 3.870 4.170 -0.003 0.000 0.248 110 I C 2.155 178.294 176.117 0.037 0.000 1.115 110 I CA 1.311 62.631 61.300 0.034 0.000 1.392 110 I CB -0.472 37.541 38.000 0.021 0.000 1.065 110 I HN 0.247 nan 8.210 nan 0.000 0.418 111 D N 0.900 121.323 120.400 0.038 0.000 2.078 111 D HA -0.136 4.502 4.640 -0.003 0.000 0.193 111 D C 2.392 178.732 176.300 0.068 0.000 0.990 111 D CA 1.249 55.277 54.000 0.047 0.000 0.827 111 D CB -0.369 40.458 40.800 0.044 0.000 0.975 111 D HN 0.217 nan 8.370 nan 0.000 0.451 112 L N 0.835 122.093 121.223 0.058 0.000 1.990 112 L HA -0.209 4.129 4.340 -0.003 0.000 0.213 112 L C 2.548 179.456 176.870 0.064 0.000 1.072 112 L CA 0.891 55.766 54.840 0.058 0.000 0.755 112 L CB -0.511 41.524 42.059 -0.039 0.000 0.889 112 L HN 0.112 nan 8.230 nan 0.000 0.432 113 I N -0.642 119.946 120.570 0.030 0.000 2.208 113 I HA -0.294 3.874 4.170 -0.003 0.000 0.245 113 I C 2.475 178.638 176.117 0.077 0.000 1.097 113 I CA 1.574 62.899 61.300 0.042 0.000 1.363 113 I CB -0.708 37.321 38.000 0.048 0.000 1.051 113 I HN 0.366 nan 8.210 nan 0.000 0.413 114 M N -0.031 119.612 119.600 0.071 0.000 2.562 114 M HA -0.021 4.457 4.480 -0.003 0.000 0.257 114 M C 2.228 178.574 176.300 0.076 0.000 1.099 114 M CA 0.840 56.178 55.300 0.063 0.000 1.099 114 M CB -1.107 31.519 32.600 0.043 0.000 1.427 114 M HN 0.117 nan 8.290 nan 0.000 0.489 115 S N -1.179 114.594 115.700 0.123 0.000 2.371 115 S HA 0.025 4.493 4.470 -0.003 0.000 0.219 115 S C 0.675 175.331 174.600 0.094 0.000 1.040 115 S CA 0.352 58.619 58.200 0.113 0.000 0.958 115 S CB -0.062 63.229 63.200 0.151 0.000 0.860 115 S HN 0.417 nan 8.310 nan 0.000 0.487 116 H N 1.899 120.977 119.070 0.013 0.000 2.639 116 H HA 0.334 4.888 4.556 -0.003 0.000 0.373 116 H C 0.441 175.777 175.328 0.013 0.000 1.372 116 H CA -0.091 55.964 56.048 0.012 0.000 1.448 116 H CB 0.230 29.999 29.762 0.013 0.000 1.544 116 H HN 0.272 nan 8.280 nan 0.000 0.615 117 E N 1.504 121.781 120.200 0.128 0.000 2.373 117 E HA 0.165 4.513 4.350 -0.003 0.000 0.263 117 E C -2.222 174.426 176.600 0.078 0.000 1.073 117 E CA -1.758 54.686 56.400 0.073 0.000 0.894 117 E CB 0.000 29.728 29.700 0.046 0.000 1.008 117 E HN 0.406 nan 8.360 nan 0.000 0.420 118 P HA -0.118 nan 4.420 nan 0.000 0.267 118 P C -0.797 176.530 177.300 0.045 0.000 1.201 118 P CA 0.158 63.288 63.100 0.049 0.000 0.775 118 P CB 0.337 32.060 31.700 0.038 0.000 0.854 119 K N -0.147 120.280 120.400 0.044 0.000 3.156 119 K HA -0.164 4.154 4.320 -0.003 0.000 0.266 119 K C 0.512 177.129 176.600 0.029 0.000 0.966 119 K CA 0.938 57.247 56.287 0.035 0.000 0.719 119 K CB -2.944 29.575 32.500 0.031 0.000 1.333 119 K HN 0.506 nan 8.250 nan 0.000 0.468 120 T N -0.863 113.710 114.554 0.031 0.000 3.019 120 T HA 0.283 4.631 4.350 -0.003 0.000 0.247 120 T C 0.952 175.652 174.700 -0.000 0.000 0.992 120 T CA -0.018 62.100 62.100 0.029 0.000 1.036 120 T CB 0.410 69.320 68.868 0.069 0.000 1.063 120 T HN 0.222 nan 8.240 nan 0.000 0.476 121 I N 2.300 122.859 120.570 -0.018 0.000 2.396 121 I HA 0.287 4.455 4.170 -0.003 0.000 0.292 121 I C -0.314 175.775 176.117 -0.047 0.000 0.999 121 I CA -0.144 61.122 61.300 -0.056 0.000 1.310 121 I CB 1.581 39.526 38.000 -0.091 0.000 1.404 121 I HN -0.016 nan 8.210 nan 0.000 0.496 122 T N 7.068 121.587 114.554 -0.058 0.000 2.791 122 T HA 0.465 4.813 4.350 -0.003 0.000 0.288 122 T C -0.128 174.518 174.700 -0.089 0.000 0.999 122 T CA -0.535 61.523 62.100 -0.071 0.000 0.952 122 T CB 0.687 69.525 68.868 -0.049 0.000 0.938 122 T HN 0.270 nan 8.240 nan 0.000 0.444 123 L N 3.549 124.689 121.223 -0.138 0.000 2.331 123 L HA 0.465 4.803 4.340 -0.003 0.000 0.278 123 L C -0.291 176.492 176.870 -0.146 0.000 1.106 123 L CA -0.580 54.171 54.840 -0.148 0.000 0.824 123 L CB 0.938 42.867 42.059 -0.217 0.000 1.142 123 L HN 0.393 nan 8.230 nan 0.000 0.443 124 V N 4.556 124.413 119.914 -0.096 0.000 2.383 124 V HA 0.256 4.373 4.120 -0.003 0.000 0.264 124 V C -2.345 173.714 176.094 -0.057 0.000 1.001 124 V CA -1.416 60.840 62.300 -0.073 0.000 0.828 124 V CB 1.056 32.858 31.823 -0.035 0.000 1.069 124 V HN 0.593 nan 8.190 nan 0.000 0.451 125 P HA 0.392 nan 4.420 nan 0.000 0.285 125 P C 0.543 177.829 177.300 -0.023 0.000 1.259 125 P CA -0.093 62.982 63.100 -0.041 0.000 0.794 125 P CB 1.150 32.822 31.700 -0.047 0.000 0.940 126 T N -0.972 113.578 114.554 -0.007 0.000 3.275 126 T HA 0.549 4.897 4.350 -0.003 0.000 0.298 126 T C 0.504 175.212 174.700 0.013 0.000 0.988 126 T CA -0.284 61.819 62.100 0.005 0.000 0.936 126 T CB -0.341 68.531 68.868 0.005 0.000 1.159 126 T HN 0.440 nan 8.240 nan 0.000 0.519 127 G N 0.058 108.869 108.800 0.018 0.000 3.058 127 G HA2 0.685 4.642 3.960 -0.003 0.000 0.282 127 G HA3 0.685 4.642 3.960 -0.003 0.000 0.282 127 G C 0.113 175.043 174.900 0.050 0.000 1.248 127 G CA -0.317 44.801 45.100 0.029 0.000 0.822 127 G HN 0.440 nan 8.290 nan 0.000 0.579 128 G N -1.250 107.585 108.800 0.058 0.000 2.690 128 G HA2 0.393 4.351 3.960 -0.003 0.000 0.239 128 G HA3 0.393 4.351 3.960 -0.003 0.000 0.239 128 G C 0.474 175.413 174.900 0.065 0.000 1.233 128 G CA -0.434 44.710 45.100 0.072 0.000 0.847 128 G HN 0.487 nan 8.290 nan 0.000 0.588 129 L N 0.918 122.189 121.223 0.080 0.000 2.700 129 L HA 0.108 4.446 4.340 -0.003 0.000 0.234 129 L C 2.805 179.725 176.870 0.084 0.000 1.156 129 L CA 0.618 55.506 54.840 0.080 0.000 0.946 129 L CB 0.003 42.123 42.059 0.103 0.000 1.216 129 L HN 0.792 nan 8.230 nan 0.000 0.493 130 T N -1.121 113.477 114.554 0.074 0.000 2.759 130 T HA -0.216 4.132 4.350 -0.003 0.000 0.269 130 T C 1.732 176.479 174.700 0.077 0.000 1.042 130 T CA 2.067 64.209 62.100 0.071 0.000 1.140 130 T CB -0.085 68.819 68.868 0.060 0.000 0.864 130 T HN 0.268 nan 8.240 nan 0.000 0.455 131 N N 1.113 119.862 118.700 0.081 0.000 2.084 131 N HA -0.008 4.730 4.740 -0.003 0.000 0.190 131 N C 1.890 177.453 175.510 0.090 0.000 1.030 131 N CA 1.383 54.490 53.050 0.095 0.000 0.849 131 N CB -0.389 38.148 38.487 0.083 0.000 1.012 131 N HN 0.398 nan 8.380 nan 0.000 0.423 132 I N 0.999 121.624 120.570 0.090 0.000 2.202 132 I HA -0.125 4.043 4.170 -0.003 0.000 0.242 132 I C 2.296 178.495 176.117 0.138 0.000 1.091 132 I CA 0.756 62.130 61.300 0.124 0.000 1.368 132 I CB -1.738 36.340 38.000 0.130 0.000 1.058 132 I HN 0.007 nan 8.210 nan 0.000 0.410 133 A N 1.054 123.946 122.820 0.120 0.000 1.927 133 A HA -0.245 4.073 4.320 -0.003 0.000 0.220 133 A C 2.369 179.985 177.584 0.054 0.000 1.185 133 A CA 1.889 53.983 52.037 0.096 0.000 0.639 133 A CB -0.546 18.508 19.000 0.090 0.000 0.820 133 A HN 0.301 nan 8.150 nan 0.000 0.451 134 M N -0.698 118.931 119.600 0.048 0.000 2.065 134 M HA -0.173 4.305 4.480 -0.003 0.000 0.259 134 M C 2.614 178.916 176.300 0.005 0.000 1.069 134 M CA 1.808 57.117 55.300 0.016 0.000 1.110 134 M CB -1.521 31.084 32.600 0.008 0.000 1.328 134 M HN 0.503 nan 8.290 nan 0.000 0.405 135 A N -0.078 122.758 122.820 0.026 0.000 1.908 135 A HA -0.113 4.205 4.320 -0.003 0.000 0.218 135 A C 2.423 180.011 177.584 0.008 0.000 1.181 135 A CA 1.938 53.989 52.037 0.024 0.000 0.627 135 A CB -1.074 17.962 19.000 0.060 0.000 0.818 135 A HN 0.318 nan 8.150 nan 0.000 0.445 136 V N 0.079 119.998 119.914 0.007 0.000 2.287 136 V HA -0.240 3.878 4.120 -0.003 0.000 0.248 136 V C 2.698 178.746 176.094 -0.078 0.000 1.053 136 V CA 2.119 64.375 62.300 -0.074 0.000 1.027 136 V CB -0.742 31.002 31.823 -0.132 0.000 0.646 136 V HN 0.468 nan 8.190 nan 0.000 0.447 137 R N -0.801 119.670 120.500 -0.047 0.000 2.148 137 R HA 0.028 4.366 4.340 -0.003 0.000 0.223 137 R C 2.002 178.278 176.300 -0.040 0.000 1.088 137 R CA 0.869 56.943 56.100 -0.044 0.000 0.985 137 R CB -0.672 29.611 30.300 -0.028 0.000 0.880 137 R HN 0.408 nan 8.270 nan 0.000 0.451 138 L N 0.617 121.819 121.223 -0.035 0.000 2.127 138 L HA 0.048 4.386 4.340 -0.003 0.000 0.203 138 L C 0.298 177.150 176.870 -0.030 0.000 1.080 138 L CA 1.432 56.252 54.840 -0.033 0.000 0.768 138 L CB 0.177 42.214 42.059 -0.037 0.000 0.924 138 L HN -0.122 nan 8.230 nan 0.000 0.444 139 E N -1.034 119.149 120.200 -0.029 0.000 2.873 139 E HA 0.272 4.620 4.350 -0.003 0.000 0.232 139 E C -2.063 174.514 176.600 -0.039 0.000 1.123 139 E CA -2.785 53.600 56.400 -0.025 0.000 0.809 139 E CB 0.817 30.512 29.700 -0.008 0.000 1.366 139 E HN 0.043 nan 8.360 nan 0.000 0.400 140 P HA -0.174 nan 4.420 nan 0.000 0.217 140 P C 0.838 178.093 177.300 -0.075 0.000 1.148 140 P CA 1.121 64.171 63.100 -0.084 0.000 0.834 140 P CB 0.230 31.886 31.700 -0.074 0.000 0.783 141 R N -0.226 120.249 120.500 -0.041 0.000 2.249 141 R HA -0.095 4.243 4.340 -0.003 0.000 0.230 141 R C 2.296 178.591 176.300 -0.007 0.000 1.121 141 R CA 1.278 57.364 56.100 -0.023 0.000 0.997 141 R CB -1.158 29.137 30.300 -0.008 0.000 0.867 141 R HN 0.399 nan 8.270 nan 0.000 0.465 142 I N -1.661 118.907 120.570 -0.004 0.000 2.439 142 I HA -0.135 4.033 4.170 -0.003 0.000 0.251 142 I C 2.300 178.464 176.117 0.079 0.000 1.139 142 I CA 0.977 62.303 61.300 0.044 0.000 1.438 142 I CB -0.430 37.611 38.000 0.068 0.000 1.085 142 I HN -0.084 nan 8.210 nan 0.000 0.427 143 V N 1.490 121.385 119.914 -0.032 0.000 2.594 143 V HA -0.242 3.876 4.120 -0.003 0.000 0.253 143 V C 1.934 178.083 176.094 0.093 0.000 1.069 143 V CA 2.486 64.752 62.300 -0.056 0.000 1.082 143 V CB -0.765 30.727 31.823 -0.551 0.000 0.680 143 V HN 0.446 nan 8.190 nan 0.000 0.469 144 D N 0.285 120.705 120.400 0.033 0.000 2.213 144 D HA -0.013 4.625 4.640 -0.003 0.000 0.205 144 D C 2.383 178.729 176.300 0.075 0.000 0.961 144 D CA 1.071 55.101 54.000 0.049 0.000 0.853 144 D CB -0.194 40.615 40.800 0.014 0.000 0.967 144 D HN 0.549 nan 8.370 nan 0.000 0.496 145 R N 0.376 120.922 120.500 0.076 0.000 2.235 145 R HA 0.066 4.404 4.340 -0.003 0.000 0.213 145 R C 0.536 176.888 176.300 0.088 0.000 1.059 145 R CA 0.107 56.251 56.100 0.073 0.000 0.997 145 R CB 0.191 30.530 30.300 0.064 0.000 0.884 145 R HN -0.002 nan 8.270 nan 0.000 0.462 146 V N 2.671 122.667 119.914 0.137 0.000 2.555 146 V HA -0.038 4.080 4.120 -0.003 0.000 0.286 146 V C 1.425 177.564 176.094 0.075 0.000 1.044 146 V CA -0.041 62.329 62.300 0.116 0.000 1.026 146 V CB 1.447 33.385 31.823 0.192 0.000 0.981 146 V HN 0.122 nan 8.190 nan 0.000 0.480 147 K N 4.717 125.132 120.400 0.024 0.000 2.002 147 K HA -0.130 4.188 4.320 -0.003 0.000 0.209 147 K C 0.602 177.198 176.600 -0.006 0.000 1.048 147 K CA 2.125 58.419 56.287 0.011 0.000 0.930 147 K CB 0.135 32.632 32.500 -0.005 0.000 0.714 147 K HN 0.952 nan 8.250 nan 0.000 0.438 148 E N -2.972 117.191 120.200 -0.063 0.000 2.429 148 E HA 0.344 4.692 4.350 -0.003 0.000 0.277 148 E C -1.572 174.861 176.600 -0.278 0.000 1.130 148 E CA -1.146 55.174 56.400 -0.134 0.000 0.875 148 E CB 1.035 30.696 29.700 -0.065 0.000 1.443 148 E HN -0.173 nan 8.360 nan 0.000 0.444 149 V N 1.046 120.721 119.914 -0.399 0.000 2.483 149 V HA 0.489 4.607 4.120 -0.003 0.000 0.297 149 V C -0.959 174.942 176.094 -0.323 0.000 1.027 149 V CA -0.724 61.282 62.300 -0.490 0.000 0.855 149 V CB 1.616 32.898 31.823 -0.902 0.000 0.995 149 V HN 0.538 nan 8.190 nan 0.000 0.424 150 V N 6.696 126.480 119.914 -0.217 0.000 2.407 150 V HA 0.597 4.715 4.120 -0.003 0.000 0.291 150 V C -0.518 175.492 176.094 -0.140 0.000 1.018 150 V CA -0.517 61.693 62.300 -0.150 0.000 0.842 150 V CB 1.438 33.253 31.823 -0.013 0.000 0.996 150 V HN 0.775 nan 8.190 nan 0.000 0.426 151 L N 2.660 123.794 121.223 -0.148 0.000 2.354 151 L HA 0.816 5.154 4.340 -0.003 0.000 0.264 151 L C -0.616 176.226 176.870 -0.047 0.000 1.008 151 L CA -0.742 54.040 54.840 -0.097 0.000 0.819 151 L CB 1.986 43.973 42.059 -0.119 0.000 1.339 151 L HN 0.536 nan 8.230 nan 0.000 0.420 152 M N 2.537 122.130 119.600 -0.013 0.000 2.088 152 M HA 0.797 5.275 4.480 -0.003 0.000 0.346 152 M C -0.294 176.026 176.300 0.033 0.000 1.111 152 M CA 0.090 55.397 55.300 0.012 0.000 1.017 152 M CB 0.036 32.653 32.600 0.028 0.000 1.568 152 M HN 1.073 nan 8.290 nan 0.000 0.445 153 G N 2.331 111.160 108.800 0.047 0.000 2.358 153 G HA2 0.501 4.459 3.960 -0.003 0.000 0.301 153 G HA3 0.501 4.459 3.960 -0.003 0.000 0.301 153 G C -0.623 174.328 174.900 0.084 0.000 1.539 153 G CA 0.339 45.481 45.100 0.070 0.000 0.893 153 G HN 1.326 nan 8.290 nan 0.000 0.636 154 G N -1.210 107.625 108.800 0.059 0.000 2.660 154 G HA2 0.582 4.540 3.960 -0.003 0.000 0.215 154 G HA3 0.582 4.540 3.960 -0.003 0.000 0.215 154 G C 0.547 175.430 174.900 -0.028 0.000 1.345 154 G CA 0.892 46.008 45.100 0.026 0.000 0.877 154 G HN 2.926 nan 8.290 nan 0.000 0.549 155 G N -2.581 106.194 108.800 -0.043 0.000 2.093 155 G HA2 0.619 4.577 3.960 -0.003 0.000 0.298 155 G HA3 0.619 4.577 3.960 -0.003 0.000 0.298 155 G C -0.107 174.746 174.900 -0.078 0.000 1.713 155 G CA 0.355 45.370 45.100 -0.142 0.000 0.907 155 G HN 2.066 nan 8.290 nan 0.000 0.702 156 Y N -0.644 119.657 120.300 0.001 0.000 2.397 156 Y HA 0.322 4.870 4.550 -0.004 0.000 0.292 156 Y C 1.568 177.596 175.900 0.213 0.000 1.115 156 Y CA 1.263 59.398 58.100 0.058 0.000 1.208 156 Y CB 0.259 38.755 38.460 0.060 0.000 1.046 156 Y HN 0.615 nan 8.280 nan 0.000 0.552 157 H N -0.309 118.601 119.070 -0.266 0.000 2.916 157 H HA 0.389 4.944 4.556 -0.002 0.000 0.262 157 H C -0.549 174.668 175.328 -0.186 0.000 1.178 157 H CA -0.102 55.878 56.048 -0.113 0.000 1.090 157 H CB 0.814 30.548 29.762 -0.046 0.000 1.657 157 H HN 0.169 nan 8.280 nan 0.000 0.601 158 T N -0.248 114.222 114.554 -0.140 0.000 2.896 158 T HA 0.625 4.973 4.350 -0.003 0.000 0.297 158 T C 0.104 174.715 174.700 -0.149 0.000 1.108 158 T CA -0.799 61.202 62.100 -0.164 0.000 1.004 158 T CB 2.550 71.235 68.868 -0.305 0.000 1.159 158 T HN 0.308 nan 8.240 nan 0.000 0.499 159 G N 0.287 109.013 108.800 -0.124 0.000 2.698 159 G HA2 0.554 4.512 3.960 -0.003 0.000 0.293 159 G HA3 0.554 4.512 3.960 -0.003 0.000 0.293 159 G C -0.353 174.482 174.900 -0.108 0.000 1.437 159 G CA -0.835 44.185 45.100 -0.133 0.000 0.852 159 G HN 0.667 nan 8.290 nan 0.000 0.499 160 N N -1.094 117.510 118.700 -0.160 0.000 2.575 160 N HA 0.126 4.864 4.740 -0.003 0.000 0.258 160 N C 1.975 177.285 175.510 -0.333 0.000 1.019 160 N CA 1.220 54.217 53.050 -0.088 0.000 0.909 160 N CB -0.290 38.284 38.487 0.145 0.000 1.728 160 N HN 0.676 nan 8.380 nan 0.000 0.604 161 A N 0.319 122.607 122.820 -0.887 0.000 2.070 161 A HA 0.187 4.505 4.320 -0.003 0.000 0.220 161 A C 1.129 178.158 177.584 -0.926 0.000 1.159 161 A CA 1.516 52.681 52.037 -1.452 0.000 0.656 161 A CB -0.533 17.326 19.000 -1.901 0.000 0.800 161 A HN 0.718 nan 8.150 nan 0.000 0.453 162 S N -3.637 111.681 115.700 -0.636 0.000 2.615 162 S HA 0.519 4.987 4.470 -0.003 0.000 0.269 162 S C -2.748 171.701 174.600 -0.251 0.000 1.161 162 S CA -0.558 57.382 58.200 -0.433 0.000 0.817 162 S CB 0.944 63.860 63.200 -0.473 0.000 1.131 162 S HN -0.118 nan 8.310 nan 0.000 0.467 163 P HA -0.042 nan 4.420 nan 0.000 0.217 163 P C 1.141 178.384 177.300 -0.095 0.000 1.148 163 P CA 1.817 64.854 63.100 -0.104 0.000 0.828 163 P CB -0.125 31.531 31.700 -0.074 0.000 0.783 164 V N -6.919 112.933 119.914 -0.104 0.000 3.330 164 V HA 0.688 4.806 4.120 -0.003 0.000 0.309 164 V C 0.375 176.417 176.094 -0.086 0.000 1.481 164 V CA -0.150 62.107 62.300 -0.072 0.000 1.068 164 V CB -0.183 31.621 31.823 -0.032 0.000 0.935 164 V HN -0.026 nan 8.190 nan 0.000 0.453 165 A N 0.281 123.009 122.820 -0.154 0.000 2.380 165 A HA 0.811 5.129 4.320 -0.003 0.000 0.315 165 A C -0.640 176.806 177.584 -0.230 0.000 1.101 165 A CA -0.522 51.428 52.037 -0.145 0.000 0.771 165 A CB 1.924 20.872 19.000 -0.085 0.000 1.287 165 A HN 0.273 nan 8.150 nan 0.000 0.436 166 E N 1.518 121.640 120.200 -0.131 0.000 2.214 166 E HA 0.400 4.748 4.350 -0.003 0.000 0.274 166 E C -0.145 176.426 176.600 -0.048 0.000 0.977 166 E CA -0.571 55.763 56.400 -0.110 0.000 0.827 166 E CB 0.753 30.436 29.700 -0.029 0.000 1.130 166 E HN 0.510 nan 8.360 nan 0.000 0.394 167 F N 2.895 122.846 119.950 0.001 0.000 2.024 167 F HA -0.343 4.182 4.527 -0.003 0.000 0.296 167 F C 2.088 177.953 175.800 0.108 0.000 1.137 167 F CA 2.003 60.046 58.000 0.072 0.000 1.200 167 F CB -0.596 38.413 39.000 0.015 0.000 0.954 167 F HN 0.503 nan 8.300 nan 0.000 0.497 168 N N 0.244 119.102 118.700 0.263 0.000 2.133 168 N HA -0.181 4.557 4.740 -0.003 0.000 0.193 168 N C 1.798 177.402 175.510 0.157 0.000 1.012 168 N CA 1.683 54.835 53.050 0.170 0.000 0.871 168 N CB -0.709 37.847 38.487 0.116 0.000 1.011 168 N HN 0.160 nan 8.380 nan 0.000 0.435 169 V N -0.208 119.800 119.914 0.155 0.000 2.426 169 V HA -0.046 4.072 4.120 -0.003 0.000 0.242 169 V C 1.850 178.026 176.094 0.138 0.000 1.036 169 V CA 0.663 63.047 62.300 0.139 0.000 1.044 169 V CB -0.654 31.234 31.823 0.108 0.000 0.688 169 V HN 0.113 nan 8.190 nan 0.000 0.462 170 F N 0.459 120.398 119.950 -0.019 0.000 2.161 170 F HA -0.211 4.314 4.527 -0.003 0.000 0.300 170 F C 2.219 178.016 175.800 -0.004 0.000 1.089 170 F CA 1.450 59.421 58.000 -0.049 0.000 1.282 170 F CB -0.171 38.738 39.000 -0.152 0.000 1.010 170 F HN 0.039 nan 8.300 nan 0.000 0.485 171 I N 0.136 120.774 120.570 0.113 0.000 2.208 171 I HA -0.239 3.929 4.170 -0.003 0.000 0.245 171 I C 0.214 176.299 176.117 -0.053 0.000 1.097 171 I CA 1.974 63.300 61.300 0.042 0.000 1.363 171 I CB -0.647 37.443 38.000 0.150 0.000 1.051 171 I HN 0.175 nan 8.210 nan 0.000 0.413 172 D N -0.815 119.575 120.400 -0.016 0.000 2.586 172 D HA 0.217 4.855 4.640 -0.003 0.000 0.254 172 D C -1.956 174.350 176.300 0.009 0.000 1.248 172 D CA -1.714 52.277 54.000 -0.016 0.000 0.843 172 D CB 1.080 41.895 40.800 0.024 0.000 1.332 172 D HN -0.036 nan 8.370 nan 0.000 0.523 173 P HA -0.136 nan 4.420 nan 0.000 0.216 173 P C 1.049 178.382 177.300 0.055 0.000 1.153 173 P CA 1.125 64.228 63.100 0.005 0.000 0.858 173 P CB 0.626 32.293 31.700 -0.054 0.000 0.789 174 E N -0.199 120.012 120.200 0.019 0.000 2.038 174 E HA -0.182 4.166 4.350 -0.003 0.000 0.195 174 E C 2.200 178.865 176.600 0.108 0.000 1.000 174 E CA 1.768 58.191 56.400 0.037 0.000 0.803 174 E CB -1.378 28.320 29.700 -0.003 0.000 0.750 174 E HN 0.121 nan 8.360 nan 0.000 0.448 175 A N 0.979 123.854 122.820 0.092 0.000 1.892 175 A HA -0.200 4.118 4.320 -0.003 0.000 0.218 175 A C 2.394 180.086 177.584 0.179 0.000 1.188 175 A CA 2.354 54.461 52.037 0.117 0.000 0.631 175 A CB -1.075 17.982 19.000 0.094 0.000 0.822 175 A HN 0.301 nan 8.150 nan 0.000 0.447 176 A N -1.260 121.680 122.820 0.201 0.000 1.883 176 A HA -0.266 4.052 4.320 -0.003 0.000 0.217 176 A C 2.174 180.001 177.584 0.404 0.000 1.186 176 A CA 1.911 54.136 52.037 0.313 0.000 0.624 176 A CB -1.061 18.095 19.000 0.260 0.000 0.822 176 A HN 0.761 nan 8.150 nan 0.000 0.444 177 H N -0.052 119.128 119.070 0.184 0.000 2.290 177 H HA -0.122 4.432 4.556 -0.004 0.000 0.298 177 H C 2.073 177.505 175.328 0.172 0.000 1.087 177 H CA 2.168 58.307 56.048 0.153 0.000 1.291 177 H CB -0.285 29.516 29.762 0.065 0.000 1.369 177 H HN 0.456 nan 8.280 nan 0.000 0.492 178 I N 0.118 120.864 120.570 0.293 0.000 2.145 178 I HA -0.312 3.856 4.170 -0.003 0.000 0.244 178 I C 2.807 179.000 176.117 0.126 0.000 1.075 178 I CA 1.348 62.756 61.300 0.179 0.000 1.332 178 I CB -0.255 37.823 38.000 0.131 0.000 1.033 178 I HN 0.103 nan 8.210 nan 0.000 0.410 179 V N 0.062 120.098 119.914 0.204 0.000 2.295 179 V HA -0.288 3.830 4.120 -0.003 0.000 0.246 179 V C 2.084 178.341 176.094 0.272 0.000 1.049 179 V CA 1.934 64.404 62.300 0.283 0.000 1.024 179 V CB -0.607 31.342 31.823 0.209 0.000 0.648 179 V HN 0.271 nan 8.190 nan 0.000 0.447 180 F N 0.226 120.252 119.950 0.127 0.000 2.604 180 F HA 0.001 4.527 4.527 -0.003 0.000 0.298 180 F C 1.890 177.685 175.800 -0.009 0.000 1.131 180 F CA 0.884 58.920 58.000 0.062 0.000 1.457 180 F CB -0.088 38.896 39.000 -0.027 0.000 1.095 180 F HN 0.230 nan 8.300 nan 0.000 0.574 181 N N -0.204 118.540 118.700 0.074 0.000 2.238 181 N HA 0.021 4.759 4.740 -0.003 0.000 0.222 181 N C 0.082 175.554 175.510 -0.063 0.000 1.133 181 N CA 0.186 53.216 53.050 -0.034 0.000 0.854 181 N CB 0.366 38.756 38.487 -0.162 0.000 1.041 181 N HN 0.135 nan 8.380 nan 0.000 0.510 182 E N 0.429 120.561 120.200 -0.113 0.000 2.280 182 E HA 0.114 4.462 4.350 -0.003 0.000 0.264 182 E C 0.958 177.423 176.600 -0.225 0.000 1.064 182 E CA -0.129 56.054 56.400 -0.360 0.000 0.900 182 E CB 1.200 30.312 29.700 -0.980 0.000 1.123 182 E HN 0.096 nan 8.360 nan 0.000 0.418 183 S N 0.565 116.130 115.700 -0.225 0.000 2.595 183 S HA -0.059 4.409 4.470 -0.003 0.000 0.235 183 S C 0.595 175.245 174.600 0.084 0.000 0.974 183 S CA -0.034 58.131 58.200 -0.058 0.000 0.942 183 S CB -0.460 62.703 63.200 -0.063 0.000 0.766 183 S HN 0.430 nan 8.310 nan 0.000 0.536 184 W N 1.732 123.009 121.300 -0.038 0.000 2.141 184 W HA 0.539 5.197 4.660 -0.004 0.000 0.354 184 W C -0.208 176.280 176.519 -0.052 0.000 1.297 184 W CA -2.532 54.788 57.345 -0.043 0.000 1.380 184 W CB -0.616 28.814 29.460 -0.049 0.000 1.168 184 W HN -0.142 nan 8.180 nan 0.000 0.639 185 N N 0.575 119.371 118.700 0.161 0.000 2.488 185 N HA 0.305 5.043 4.740 -0.003 0.000 0.274 185 N C -1.342 174.066 175.510 -0.171 0.000 1.111 185 N CA -0.223 52.831 53.050 0.006 0.000 0.974 185 N CB 1.403 39.891 38.487 0.001 0.000 1.089 185 N HN 0.181 nan 8.380 nan 0.000 0.465 186 V N 2.079 121.901 119.914 -0.153 0.000 2.588 186 V HA 0.322 4.440 4.120 -0.003 0.000 0.304 186 V C -0.096 175.886 176.094 -0.186 0.000 1.042 186 V CA -0.663 61.471 62.300 -0.277 0.000 0.877 186 V CB 1.988 33.592 31.823 -0.365 0.000 0.996 186 V HN 0.558 nan 8.190 nan 0.000 0.425 187 T N 5.947 120.368 114.554 -0.223 0.000 2.809 187 T HA 0.452 4.800 4.350 -0.003 0.000 0.296 187 T C -0.300 174.283 174.700 -0.195 0.000 1.015 187 T CA -0.205 61.763 62.100 -0.221 0.000 0.954 187 T CB 0.986 69.647 68.868 -0.344 0.000 0.950 187 T HN 0.681 nan 8.240 nan 0.000 0.450 188 M N 4.875 124.424 119.600 -0.085 0.000 2.063 188 M HA 0.420 4.898 4.480 -0.003 0.000 0.348 188 M C -1.195 175.098 176.300 -0.012 0.000 1.180 188 M CA -0.575 54.733 55.300 0.013 0.000 1.059 188 M CB 0.338 33.068 32.600 0.217 0.000 1.544 188 M HN 0.250 nan 8.290 nan 0.000 0.447 189 V N 6.388 126.278 119.914 -0.041 0.000 2.284 189 V HA 0.411 4.529 4.120 -0.003 0.000 0.260 189 V C 0.900 176.997 176.094 0.004 0.000 1.084 189 V CA -0.337 61.939 62.300 -0.039 0.000 0.894 189 V CB -0.158 31.626 31.823 -0.066 0.000 1.119 189 V HN 1.008 nan 8.190 nan 0.000 0.484 190 G N 2.565 111.375 108.800 0.016 0.000 2.532 190 G HA2 0.474 4.432 3.960 -0.003 0.000 0.291 190 G HA3 0.474 4.432 3.960 -0.003 0.000 0.291 190 G C 0.844 175.701 174.900 -0.070 0.000 1.349 190 G CA -0.753 44.338 45.100 -0.016 0.000 1.038 190 G HN 0.521 nan 8.290 nan 0.000 0.518 191 L N -0.087 121.044 121.223 -0.154 0.000 2.083 191 L HA -0.098 4.240 4.340 -0.003 0.000 0.209 191 L C 2.469 179.121 176.870 -0.364 0.000 1.083 191 L CA 1.331 56.005 54.840 -0.276 0.000 0.752 191 L CB -0.425 41.371 42.059 -0.438 0.000 0.899 191 L HN 0.528 nan 8.230 nan 0.000 0.433 192 D N 0.143 120.320 120.400 -0.372 0.000 2.172 192 D HA -0.234 4.404 4.640 -0.003 0.000 0.196 192 D C 2.054 178.289 176.300 -0.107 0.000 0.999 192 D CA 1.259 55.057 54.000 -0.336 0.000 0.856 192 D CB 0.058 40.461 40.800 -0.660 0.000 0.934 192 D HN 0.268 nan 8.370 nan 0.000 0.453 193 L N 1.373 122.561 121.223 -0.058 0.000 2.117 193 L HA -0.094 4.244 4.340 -0.003 0.000 0.200 193 L C 2.725 179.602 176.870 0.012 0.000 1.110 193 L CA 2.049 56.888 54.840 -0.001 0.000 0.774 193 L CB -1.387 40.669 42.059 -0.006 0.000 0.934 193 L HN 0.076 nan 8.230 nan 0.000 0.456 194 T N -3.097 111.470 114.554 0.021 0.000 2.896 194 T HA -0.279 4.069 4.350 -0.003 0.000 0.270 194 T C 1.694 176.484 174.700 0.149 0.000 1.104 194 T CA 1.645 63.776 62.100 0.051 0.000 1.115 194 T CB -0.769 68.248 68.868 0.249 0.000 0.843 194 T HN 0.395 nan 8.240 nan 0.000 0.523 195 H N 1.286 120.386 119.070 0.050 0.000 2.457 195 H HA 0.226 4.780 4.556 -0.004 0.000 0.294 195 H C 2.001 177.365 175.328 0.059 0.000 1.064 195 H CA 0.795 56.883 56.048 0.066 0.000 1.330 195 H CB -0.328 29.469 29.762 0.059 0.000 1.395 195 H HN 0.458 nan 8.280 nan 0.000 0.541 196 L N -1.126 120.192 121.223 0.159 0.000 2.313 196 L HA 0.161 4.499 4.340 -0.003 0.000 0.214 196 L C 1.479 178.486 176.870 0.228 0.000 1.119 196 L CA 0.551 55.487 54.840 0.161 0.000 0.809 196 L CB -0.480 41.658 42.059 0.132 0.000 0.933 196 L HN 0.100 nan 8.230 nan 0.000 0.449 197 A N 1.792 124.644 122.820 0.052 0.000 3.048 197 A HA 0.369 4.687 4.320 -0.003 0.000 0.264 197 A C 0.512 178.276 177.584 0.300 0.000 1.796 197 A CA -0.179 51.843 52.037 -0.024 0.000 1.445 197 A CB -1.040 17.640 19.000 -0.532 0.000 1.074 197 A HN 0.249 nan 8.150 nan 0.000 0.621 198 L N 0.443 122.010 121.223 0.575 0.000 2.436 198 L HA 0.337 4.675 4.340 -0.003 0.000 0.265 198 L C 1.017 178.213 176.870 0.543 0.000 1.168 198 L CA -0.302 54.836 54.840 0.498 0.000 0.815 198 L CB 1.203 43.501 42.059 0.397 0.000 1.109 198 L HN 0.498 nan 8.230 nan 0.000 0.462 199 A N 1.466 124.454 122.820 0.280 0.000 3.175 199 A HA 0.339 4.657 4.320 -0.003 0.000 0.289 199 A C 0.513 177.998 177.584 -0.164 0.000 1.429 199 A CA -0.549 51.497 52.037 0.015 0.000 1.155 199 A CB -0.619 18.437 19.000 0.095 0.000 1.169 199 A HN 0.750 nan 8.150 nan 0.000 0.574 200 T N -1.393 112.983 114.554 -0.297 0.000 2.906 200 T HA 0.192 4.540 4.350 -0.003 0.000 0.320 200 T C -1.519 172.932 174.700 -0.415 0.000 1.088 200 T CA -0.667 61.054 62.100 -0.631 0.000 1.120 200 T CB 0.421 69.003 68.868 -0.476 0.000 1.000 200 T HN 0.192 nan 8.240 nan 0.000 0.550 201 P HA -0.049 nan 4.420 nan 0.000 0.218 201 P C 1.652 178.854 177.300 -0.163 0.000 1.148 201 P CA 1.424 64.423 63.100 -0.169 0.000 0.822 201 P CB -0.307 31.346 31.700 -0.078 0.000 0.784 202 A N -0.511 122.198 122.820 -0.184 0.000 1.908 202 A HA -0.181 4.137 4.320 -0.003 0.000 0.218 202 A C 2.308 179.784 177.584 -0.179 0.000 1.181 202 A CA 2.006 53.959 52.037 -0.139 0.000 0.627 202 A CB -1.731 17.203 19.000 -0.110 0.000 0.818 202 A HN 0.056 nan 8.150 nan 0.000 0.445 203 V N 0.616 120.356 119.914 -0.290 0.000 2.343 203 V HA -0.312 3.806 4.120 -0.003 0.000 0.247 203 V C 2.697 178.590 176.094 -0.335 0.000 1.051 203 V CA 2.101 64.126 62.300 -0.458 0.000 1.036 203 V CB -1.041 30.210 31.823 -0.954 0.000 0.654 203 V HN 0.667 nan 8.190 nan 0.000 0.451 204 Q N 0.572 120.218 119.800 -0.256 0.000 2.061 204 Q HA -0.310 4.028 4.340 -0.003 0.000 0.204 204 Q C 2.272 178.214 176.000 -0.097 0.000 0.984 204 Q CA 1.954 57.670 55.803 -0.146 0.000 0.846 204 Q CB -0.437 28.245 28.738 -0.094 0.000 0.902 204 Q HN 0.606 nan 8.270 nan 0.000 0.421 205 K N 0.991 121.336 120.400 -0.092 0.000 2.044 205 K HA -0.177 4.140 4.320 -0.003 0.000 0.210 205 K C 2.298 178.864 176.600 -0.058 0.000 1.049 205 K CA 1.138 57.388 56.287 -0.061 0.000 0.927 205 K CB -0.003 32.463 32.500 -0.057 0.000 0.713 205 K HN -0.042 nan 8.250 nan 0.000 0.443 206 R N 0.466 120.917 120.500 -0.081 0.000 2.094 206 R HA -0.139 4.199 4.340 -0.003 0.000 0.239 206 R C 2.398 178.671 176.300 -0.046 0.000 1.137 206 R CA 1.900 57.961 56.100 -0.065 0.000 0.943 206 R CB -1.052 29.195 30.300 -0.089 0.000 0.850 206 R HN 0.416 nan 8.270 nan 0.000 0.433 207 V N -0.784 119.097 119.914 -0.056 0.000 2.343 207 V HA -0.176 3.942 4.120 -0.003 0.000 0.247 207 V C 2.456 178.550 176.094 -0.001 0.000 1.051 207 V CA 2.083 64.375 62.300 -0.013 0.000 1.036 207 V CB -0.696 31.131 31.823 0.007 0.000 0.654 207 V HN 0.228 nan 8.190 nan 0.000 0.451 208 R N 0.317 120.811 120.500 -0.010 0.000 2.127 208 R HA -0.213 4.125 4.340 -0.003 0.000 0.238 208 R C 2.307 178.606 176.300 -0.002 0.000 1.134 208 R CA 1.975 58.075 56.100 0.000 0.000 0.975 208 R CB -0.323 29.974 30.300 -0.006 0.000 0.865 208 R HN 0.664 nan 8.270 nan 0.000 0.447 209 E N -0.486 119.708 120.200 -0.010 0.000 2.153 209 E HA -0.143 4.205 4.350 -0.003 0.000 0.194 209 E C 1.754 178.351 176.600 -0.006 0.000 0.988 209 E CA 1.321 57.715 56.400 -0.009 0.000 0.811 209 E CB 0.110 29.802 29.700 -0.014 0.000 0.746 209 E HN 0.152 nan 8.360 nan 0.000 0.466 210 V N -0.031 119.881 119.914 -0.005 0.000 2.392 210 V HA -0.191 3.927 4.120 -0.003 0.000 0.249 210 V C 1.584 177.674 176.094 -0.005 0.000 1.059 210 V CA 1.262 63.558 62.300 -0.006 0.000 1.051 210 V CB -1.277 30.544 31.823 -0.004 0.000 0.658 210 V HN 0.539 nan 8.190 nan 0.000 0.455 211 G N 1.978 110.778 108.800 0.001 0.000 2.371 211 G HA2 -0.238 3.720 3.960 -0.003 0.000 0.299 211 G HA3 -0.238 3.720 3.960 -0.003 0.000 0.299 211 G C 0.170 175.071 174.900 0.001 0.000 1.014 211 G CA 0.624 45.726 45.100 0.004 0.000 1.097 211 G HN 0.899 nan 8.290 nan 0.000 0.512 212 T N -3.551 111.002 114.554 -0.000 0.000 2.930 212 T HA 0.689 5.037 4.350 -0.003 0.000 0.290 212 T C 1.175 175.878 174.700 0.004 0.000 1.052 212 T CA -0.365 61.727 62.100 -0.012 0.000 1.017 212 T CB 2.031 70.874 68.868 -0.040 0.000 1.137 212 T HN 0.059 nan 8.240 nan 0.000 0.511 213 K N 0.738 121.137 120.400 -0.001 0.000 2.044 213 K HA -0.024 4.294 4.320 -0.003 0.000 0.210 213 K C -0.992 175.641 176.600 0.055 0.000 1.049 213 K CA 1.736 58.040 56.287 0.027 0.000 0.927 213 K CB -1.138 31.364 32.500 0.003 0.000 0.713 213 K HN 0.465 nan 8.250 nan 0.000 0.443 214 P HA -0.182 nan 4.420 nan 0.000 0.215 214 P C 0.893 178.248 177.300 0.093 0.000 1.157 214 P CA 1.779 64.813 63.100 -0.110 0.000 0.868 214 P CB -0.008 31.403 31.700 -0.481 0.000 0.788 215 A N 0.225 123.066 122.820 0.035 0.000 1.865 215 A HA -0.190 4.128 4.320 -0.003 0.000 0.217 215 A C 2.389 180.063 177.584 0.149 0.000 1.191 215 A CA 2.598 54.692 52.037 0.096 0.000 0.623 215 A CB -1.728 17.298 19.000 0.042 0.000 0.826 215 A HN 0.198 nan 8.150 nan 0.000 0.444 216 A N -1.154 121.742 122.820 0.127 0.000 1.883 216 A HA -0.102 4.215 4.320 -0.003 0.000 0.217 216 A C 2.087 179.779 177.584 0.182 0.000 1.186 216 A CA 1.800 53.912 52.037 0.124 0.000 0.624 216 A CB -0.856 18.204 19.000 0.101 0.000 0.822 216 A HN 0.778 nan 8.150 nan 0.000 0.444 217 F N 0.128 120.135 119.950 0.095 0.000 2.043 217 F HA -0.281 4.244 4.527 -0.003 0.000 0.297 217 F C 2.391 178.297 175.800 0.177 0.000 1.121 217 F CA 2.550 60.631 58.000 0.135 0.000 1.199 217 F CB -0.320 38.791 39.000 0.185 0.000 0.968 217 F HN 0.307 nan 8.300 nan 0.000 0.478 218 M N 0.102 119.949 119.600 0.412 0.000 2.073 218 M HA -0.262 4.216 4.480 -0.003 0.000 0.258 218 M C 2.201 178.562 176.300 0.102 0.000 1.070 218 M CA 2.065 57.536 55.300 0.284 0.000 1.103 218 M CB -0.548 32.323 32.600 0.451 0.000 1.321 218 M HN 0.381 nan 8.290 nan 0.000 0.405 219 L N -0.199 121.090 121.223 0.110 0.000 1.989 219 L HA -0.290 4.048 4.340 -0.003 0.000 0.211 219 L C 2.742 179.628 176.870 0.028 0.000 1.071 219 L CA 2.005 56.886 54.840 0.068 0.000 0.749 219 L CB -0.948 41.147 42.059 0.059 0.000 0.890 219 L HN 0.535 nan 8.230 nan 0.000 0.431 220 Q N 0.094 119.890 119.800 -0.008 0.000 2.045 220 Q HA -0.256 4.082 4.340 -0.003 0.000 0.206 220 Q C 2.285 178.247 176.000 -0.063 0.000 0.991 220 Q CA 1.892 57.672 55.803 -0.039 0.000 0.851 220 Q CB 0.045 28.742 28.738 -0.067 0.000 0.911 220 Q HN 0.426 nan 8.270 nan 0.000 0.418 221 I N 0.763 121.223 120.570 -0.182 0.000 2.179 221 I HA -0.262 3.906 4.170 -0.003 0.000 0.242 221 I C 2.528 178.717 176.117 0.120 0.000 1.088 221 I CA 0.780 61.998 61.300 -0.137 0.000 1.357 221 I CB -1.402 36.416 38.000 -0.303 0.000 1.051 221 I HN 0.343 nan 8.210 nan 0.000 0.409 222 L N 1.493 122.778 121.223 0.103 0.000 1.990 222 L HA -0.277 4.061 4.340 -0.003 0.000 0.213 222 L C 2.191 179.159 176.870 0.163 0.000 1.072 222 L CA 2.209 57.149 54.840 0.166 0.000 0.755 222 L CB -0.875 41.264 42.059 0.135 0.000 0.889 222 L HN 0.184 nan 8.230 nan 0.000 0.432 223 D N -1.462 119.005 120.400 0.110 0.000 2.123 223 D HA -0.294 4.344 4.640 -0.003 0.000 0.196 223 D C 2.053 178.399 176.300 0.077 0.000 0.992 223 D CA 1.597 55.647 54.000 0.083 0.000 0.833 223 D CB -0.294 40.541 40.800 0.058 0.000 0.954 223 D HN 0.437 nan 8.370 nan 0.000 0.455 224 F N -0.327 119.571 119.950 -0.088 0.000 2.046 224 F HA -0.222 4.303 4.527 -0.003 0.000 0.297 224 F C 1.964 177.654 175.800 -0.183 0.000 1.123 224 F CA 1.597 59.484 58.000 -0.189 0.000 1.199 224 F CB -0.610 38.185 39.000 -0.342 0.000 0.972 224 F HN 0.032 nan 8.300 nan 0.000 0.474 225 Y N -0.005 120.421 120.300 0.209 0.000 2.293 225 Y HA -0.183 4.365 4.550 -0.004 0.000 0.291 225 Y C 2.658 178.543 175.900 -0.026 0.000 1.137 225 Y CA 1.467 59.607 58.100 0.066 0.000 1.202 225 Y CB -0.844 37.717 38.460 0.169 0.000 0.990 225 Y HN 0.047 nan 8.280 nan 0.000 0.537 226 T N -0.063 114.582 114.554 0.151 0.000 2.684 226 T HA -0.232 4.116 4.350 -0.003 0.000 0.267 226 T C 1.839 176.545 174.700 0.010 0.000 1.036 226 T CA 1.710 63.863 62.100 0.089 0.000 1.148 226 T CB -0.215 68.706 68.868 0.089 0.000 0.863 226 T HN 0.181 nan 8.240 nan 0.000 0.436 227 K N 0.316 120.683 120.400 -0.055 0.000 2.034 227 K HA -0.122 4.196 4.320 -0.003 0.000 0.214 227 K C 2.181 178.705 176.600 -0.126 0.000 1.051 227 K CA 1.367 57.587 56.287 -0.111 0.000 0.931 227 K CB -0.593 31.794 32.500 -0.189 0.000 0.715 227 K HN 0.116 nan 8.250 nan 0.000 0.446 228 V N -0.472 119.331 119.914 -0.185 0.000 2.287 228 V HA -0.282 3.836 4.120 -0.003 0.000 0.248 228 V C 2.414 178.480 176.094 -0.048 0.000 1.053 228 V CA 2.362 64.577 62.300 -0.142 0.000 1.027 228 V CB -1.024 30.701 31.823 -0.163 0.000 0.646 228 V HN 0.477 nan 8.190 nan 0.000 0.447 229 Y N -0.204 120.094 120.300 -0.004 0.000 2.788 229 Y HA 0.261 4.809 4.550 -0.003 0.000 0.224 229 Y C 2.593 178.498 175.900 0.010 0.000 0.961 229 Y CA 1.198 59.307 58.100 0.015 0.000 1.023 229 Y CB -1.344 37.139 38.460 0.038 0.000 1.053 229 Y HN 0.246 nan 8.280 nan 0.000 0.465 230 E N 1.078 121.294 120.200 0.026 0.000 2.333 230 E HA -0.123 4.225 4.350 -0.003 0.000 0.200 230 E C 1.702 178.297 176.600 -0.009 0.000 1.010 230 E CA 2.171 58.580 56.400 0.014 0.000 0.841 230 E CB -1.489 28.231 29.700 0.033 0.000 0.757 230 E HN 1.000 nan 8.360 nan 0.000 0.508 231 K N -0.153 120.240 120.400 -0.012 0.000 2.551 231 K HA 0.403 4.721 4.320 -0.003 0.000 0.192 231 K C 2.028 178.605 176.600 -0.040 0.000 1.027 231 K CA 1.274 57.544 56.287 -0.030 0.000 1.059 231 K CB -1.084 31.397 32.500 -0.033 0.000 0.831 231 K HN 0.730 nan 8.250 nan 0.000 0.508 232 E N -0.595 119.586 120.200 -0.033 0.000 2.299 232 E HA 0.134 4.482 4.350 -0.003 0.000 0.193 232 E C 1.179 177.758 176.600 -0.036 0.000 0.998 232 E CA 0.950 57.331 56.400 -0.033 0.000 0.851 232 E CB -0.790 28.896 29.700 -0.023 0.000 0.795 232 E HN 1.041 nan 8.360 nan 0.000 0.492 233 H N -2.503 116.542 119.070 -0.042 0.000 2.754 233 H HA 0.695 5.249 4.556 -0.003 0.000 0.352 233 H C 0.202 175.483 175.328 -0.077 0.000 1.213 233 H CA -0.178 55.838 56.048 -0.053 0.000 1.244 233 H CB 0.822 30.555 29.762 -0.049 0.000 1.843 233 H HN 0.350 nan 8.280 nan 0.000 0.587 234 D N 1.044 121.388 120.400 -0.094 0.000 2.741 234 D HA 0.494 5.132 4.640 -0.003 0.000 0.233 234 D C 0.120 176.291 176.300 -0.216 0.000 1.160 234 D CA 0.144 54.062 54.000 -0.136 0.000 1.003 234 D CB -0.917 39.817 40.800 -0.110 0.000 1.064 234 D HN 1.021 nan 8.370 nan 0.000 0.503 235 T N -2.588 111.815 114.554 -0.252 0.000 3.047 235 T HA 0.432 4.780 4.350 -0.003 0.000 0.340 235 T C -0.322 174.203 174.700 -0.290 0.000 1.421 235 T CA -0.846 61.032 62.100 -0.370 0.000 1.090 235 T CB 0.225 68.977 68.868 -0.194 0.000 1.292 235 T HN 0.270 nan 8.240 nan 0.000 0.480 236 Y N 1.037 121.338 120.300 0.001 0.000 2.641 236 Y HA 0.413 4.961 4.550 -0.003 0.000 0.351 236 Y C 1.678 177.592 175.900 0.024 0.000 1.269 236 Y CA 0.323 58.433 58.100 0.016 0.000 1.485 236 Y CB 0.152 38.631 38.460 0.030 0.000 1.364 236 Y HN 1.044 nan 8.280 nan 0.000 0.651 237 G N 0.601 109.530 108.800 0.215 0.000 2.547 237 G HA2 0.581 4.539 3.960 -0.003 0.000 0.291 237 G HA3 0.581 4.539 3.960 -0.003 0.000 0.291 237 G C -1.109 173.885 174.900 0.158 0.000 1.211 237 G CA -1.013 44.175 45.100 0.147 0.000 0.950 237 G HN 0.610 nan 8.290 nan 0.000 0.504 238 K N -1.334 119.119 120.400 0.088 0.000 2.527 238 K HA 0.563 4.881 4.320 -0.003 0.000 0.260 238 K C -1.000 175.496 176.600 -0.175 0.000 0.937 238 K CA -0.842 55.454 56.287 0.015 0.000 0.826 238 K CB 1.939 34.394 32.500 -0.075 0.000 1.359 238 K HN 0.508 nan 8.250 nan 0.000 0.434 239 V N -0.332 119.512 119.914 -0.115 0.000 2.532 239 V HA 0.413 4.531 4.120 -0.003 0.000 0.295 239 V C -0.040 175.827 176.094 -0.379 0.000 1.041 239 V CA -0.254 61.965 62.300 -0.135 0.000 0.926 239 V CB 0.873 32.758 31.823 0.103 0.000 0.992 239 V HN 0.970 nan 8.190 nan 0.000 0.457 240 H N 1.090 120.176 119.070 0.028 0.000 2.398 240 H HA 0.219 4.773 4.556 -0.003 0.000 0.279 240 H C 1.457 176.775 175.328 -0.018 0.000 1.114 240 H CA 0.847 56.889 56.048 -0.010 0.000 1.609 240 H CB -0.485 29.291 29.762 0.022 0.000 1.460 240 H HN 0.647 nan 8.280 nan 0.000 0.608 241 D N 1.932 122.428 120.400 0.159 0.000 2.347 241 D HA -0.205 4.433 4.640 -0.003 0.000 0.189 241 D C -0.781 175.558 176.300 0.065 0.000 1.020 241 D CA 2.315 56.363 54.000 0.080 0.000 0.875 241 D CB -1.640 39.193 40.800 0.055 0.000 0.928 241 D HN 0.382 nan 8.370 nan 0.000 0.454 242 P HA -0.166 nan 4.420 nan 0.000 0.217 242 P C 1.293 178.698 177.300 0.175 0.000 1.151 242 P CA 1.164 64.342 63.100 0.130 0.000 0.849 242 P CB -0.236 31.577 31.700 0.188 0.000 0.787 243 C N -0.235 119.105 119.300 0.066 0.000 2.403 243 C HA -0.075 4.383 4.460 -0.003 0.000 0.279 243 C C 3.127 178.147 174.990 0.049 0.000 1.269 243 C CA 1.159 60.156 59.018 -0.035 0.000 1.774 243 C CB -1.833 25.782 27.740 -0.210 0.000 1.993 243 C HN 0.281 nan 8.230 nan 0.000 0.496 244 A N 0.420 123.267 122.820 0.045 0.000 1.855 244 A HA -0.077 4.241 4.320 -0.003 0.000 0.215 244 A C 2.290 179.934 177.584 0.101 0.000 1.191 244 A CA 2.125 54.192 52.037 0.050 0.000 0.613 244 A CB -0.774 18.236 19.000 0.016 0.000 0.829 244 A HN 0.352 nan 8.150 nan 0.000 0.442 245 V N 0.176 120.140 119.914 0.083 0.000 2.332 245 V HA -0.284 3.834 4.120 -0.003 0.000 0.248 245 V C 3.053 179.200 176.094 0.089 0.000 1.055 245 V CA 1.990 64.335 62.300 0.074 0.000 1.038 245 V CB -1.479 30.379 31.823 0.058 0.000 0.651 245 V HN 0.618 nan 8.190 nan 0.000 0.450 246 A N -0.628 122.268 122.820 0.127 0.000 1.892 246 A HA -0.321 3.997 4.320 -0.003 0.000 0.218 246 A C 2.185 179.842 177.584 0.122 0.000 1.188 246 A CA 2.364 54.481 52.037 0.133 0.000 0.631 246 A CB -0.910 18.253 19.000 0.272 0.000 0.822 246 A HN 0.688 nan 8.150 nan 0.000 0.447 247 Y N 0.585 120.900 120.300 0.025 0.000 2.165 247 Y HA -0.212 4.336 4.550 -0.003 0.000 0.286 247 Y C 2.289 178.187 175.900 -0.003 0.000 1.155 247 Y CA 2.072 60.177 58.100 0.007 0.000 1.164 247 Y CB -0.274 38.182 38.460 -0.006 0.000 0.978 247 Y HN 0.073 nan 8.280 nan 0.000 0.513 248 V N 0.830 120.761 119.914 0.028 0.000 2.392 248 V HA -0.338 3.780 4.120 -0.003 0.000 0.249 248 V C 2.271 178.290 176.094 -0.125 0.000 1.059 248 V CA 2.141 64.394 62.300 -0.077 0.000 1.051 248 V CB -0.614 31.218 31.823 0.014 0.000 0.658 248 V HN 0.496 nan 8.190 nan 0.000 0.455 249 I N -0.472 120.053 120.570 -0.075 0.000 2.353 249 I HA -0.028 4.140 4.170 -0.003 0.000 0.248 249 I C 0.676 176.735 176.117 -0.097 0.000 1.119 249 I CA 1.140 62.399 61.300 -0.068 0.000 1.417 249 I CB 0.120 38.098 38.000 -0.036 0.000 1.078 249 I HN 0.330 nan 8.210 nan 0.000 0.421 250 D N -0.421 119.903 120.400 -0.126 0.000 2.354 250 D HA 0.168 4.806 4.640 -0.003 0.000 0.230 250 D C -2.210 173.977 176.300 -0.189 0.000 1.361 250 D CA -1.704 52.220 54.000 -0.127 0.000 0.992 250 D CB 1.556 42.323 40.800 -0.054 0.000 1.409 250 D HN -0.231 nan 8.370 nan 0.000 0.573 251 P HA -0.079 nan 4.420 nan 0.000 0.223 251 P C 1.154 178.431 177.300 -0.039 0.000 1.144 251 P CA 1.146 64.009 63.100 -0.394 0.000 0.783 251 P CB 0.089 31.559 31.700 -0.382 0.000 0.771 252 T N -4.316 110.224 114.554 -0.024 0.000 3.194 252 T HA 0.047 4.395 4.350 -0.003 0.000 0.251 252 T C 1.287 176.024 174.700 0.061 0.000 1.132 252 T CA 0.140 62.259 62.100 0.031 0.000 1.028 252 T CB -1.108 67.770 68.868 0.017 0.000 0.976 252 T HN -0.114 nan 8.240 nan 0.000 0.535 253 V N 1.192 121.153 119.914 0.078 0.000 3.041 253 V HA 0.294 4.412 4.120 -0.003 0.000 0.260 253 V C 1.062 177.221 176.094 0.108 0.000 1.105 253 V CA 0.966 63.326 62.300 0.100 0.000 1.125 253 V CB -1.178 30.718 31.823 0.122 0.000 0.730 253 V HN 0.828 nan 8.190 nan 0.000 0.479 254 M N -0.967 118.714 119.600 0.134 0.000 2.520 254 M HA 0.558 5.036 4.480 -0.003 0.000 0.280 254 M C -0.588 175.785 176.300 0.122 0.000 1.232 254 M CA -0.576 54.792 55.300 0.113 0.000 0.892 254 M CB 2.095 34.752 32.600 0.094 0.000 1.728 254 M HN -0.002 nan 8.290 nan 0.000 0.475 255 T N 0.064 114.671 114.554 0.089 0.000 2.909 255 T HA 0.757 5.105 4.350 -0.003 0.000 0.289 255 T C 0.078 174.819 174.700 0.069 0.000 1.005 255 T CA 0.037 62.186 62.100 0.080 0.000 1.084 255 T CB 1.237 70.144 68.868 0.065 0.000 0.975 255 T HN 0.941 nan 8.240 nan 0.000 0.509 256 T N -0.394 114.197 114.554 0.063 0.000 2.896 256 T HA 0.673 5.021 4.350 -0.003 0.000 0.297 256 T C -1.158 173.562 174.700 0.033 0.000 1.108 256 T CA -0.953 61.167 62.100 0.034 0.000 1.004 256 T CB 2.170 71.044 68.868 0.010 0.000 1.159 256 T HN 0.810 nan 8.240 nan 0.000 0.499 257 E N 0.140 120.350 120.200 0.018 0.000 2.256 257 E HA 0.403 4.751 4.350 -0.003 0.000 0.268 257 E C -0.710 175.878 176.600 -0.021 0.000 0.877 257 E CA -0.820 55.593 56.400 0.022 0.000 0.757 257 E CB 1.458 31.204 29.700 0.076 0.000 1.183 257 E HN 0.479 nan 8.360 nan 0.000 0.418 258 R N 2.782 123.271 120.500 -0.017 0.000 2.220 258 R HA 0.279 4.617 4.340 -0.003 0.000 0.340 258 R C -0.689 175.562 176.300 -0.083 0.000 1.076 258 R CA -0.264 55.812 56.100 -0.040 0.000 0.920 258 R CB 0.322 30.613 30.300 -0.014 0.000 1.062 258 R HN 0.323 nan 8.270 nan 0.000 0.469 259 V N 0.845 120.667 119.914 -0.153 0.000 3.012 259 V HA 0.545 4.663 4.120 -0.003 0.000 0.307 259 V C -2.608 173.365 176.094 -0.203 0.000 1.166 259 V CA -2.823 59.331 62.300 -0.242 0.000 0.974 259 V CB 2.215 33.704 31.823 -0.555 0.000 1.040 259 V HN 0.512 nan 8.190 nan 0.000 0.428 260 P HA 0.338 nan 4.420 nan 0.000 0.269 260 P C -0.821 176.397 177.300 -0.137 0.000 1.209 260 P CA 0.086 63.123 63.100 -0.105 0.000 0.776 260 P CB 1.399 33.052 31.700 -0.078 0.000 0.876 261 V N 2.329 122.200 119.914 -0.073 0.000 2.733 261 V HA 0.451 4.569 4.120 -0.003 0.000 0.306 261 V C -0.403 175.600 176.094 -0.152 0.000 1.084 261 V CA -0.321 61.903 62.300 -0.127 0.000 0.905 261 V CB 2.197 33.957 31.823 -0.105 0.000 1.010 261 V HN 0.531 nan 8.190 nan 0.000 0.424 262 D N 2.041 122.314 120.400 -0.212 0.000 2.559 262 D HA 0.605 5.242 4.640 -0.003 0.000 0.250 262 D C -1.355 174.813 176.300 -0.219 0.000 1.135 262 D CA -0.453 53.429 54.000 -0.196 0.000 0.955 262 D CB 2.203 42.952 40.800 -0.085 0.000 1.442 262 D HN 0.271 nan 8.370 nan 0.000 0.471 263 I N 1.667 122.175 120.570 -0.103 0.000 2.354 263 I HA 0.256 4.424 4.170 -0.003 0.000 0.292 263 I C 0.289 176.453 176.117 0.079 0.000 0.989 263 I CA -0.776 60.508 61.300 -0.025 0.000 1.188 263 I CB 0.909 38.940 38.000 0.050 0.000 1.342 263 I HN 0.369 nan 8.210 nan 0.000 0.457 264 E N 5.731 125.944 120.200 0.021 0.000 2.290 264 E HA 0.241 4.589 4.350 -0.003 0.000 0.277 264 E C -0.114 176.493 176.600 0.011 0.000 1.035 264 E CA 0.192 56.605 56.400 0.022 0.000 0.873 264 E CB 0.844 30.552 29.700 0.013 0.000 1.029 264 E HN 0.586 nan 8.360 nan 0.000 0.419 265 L N 3.575 124.790 121.223 -0.014 0.000 2.672 265 L HA 0.238 4.576 4.340 -0.003 0.000 0.236 265 L C 0.746 177.588 176.870 -0.047 0.000 1.092 265 L CA 0.444 55.255 54.840 -0.048 0.000 0.887 265 L CB -0.091 41.901 42.059 -0.112 0.000 1.168 265 L HN 0.664 nan 8.230 nan 0.000 0.502 266 N N -0.966 117.716 118.700 -0.031 0.000 2.305 266 N HA 0.134 4.872 4.740 -0.003 0.000 0.248 266 N C 0.527 176.031 175.510 -0.010 0.000 1.290 266 N CA -0.356 52.678 53.050 -0.026 0.000 0.873 266 N CB 0.701 39.170 38.487 -0.031 0.000 1.261 266 N HN 0.003 nan 8.380 nan 0.000 0.504 267 G N -0.042 108.758 108.800 -0.000 0.000 2.370 267 G HA2 0.450 4.408 3.960 -0.003 0.000 0.272 267 G HA3 0.450 4.408 3.960 -0.003 0.000 0.272 267 G C 1.011 175.920 174.900 0.015 0.000 1.208 267 G CA -0.255 44.849 45.100 0.008 0.000 0.856 267 G HN 0.274 nan 8.290 nan 0.000 0.500 268 A N 2.487 125.314 122.820 0.011 0.000 1.948 268 A HA -0.072 4.246 4.320 -0.003 0.000 0.220 268 A C 2.010 179.609 177.584 0.024 0.000 1.177 268 A CA 1.430 53.476 52.037 0.015 0.000 0.636 268 A CB -0.166 18.839 19.000 0.009 0.000 0.815 268 A HN 0.634 nan 8.150 nan 0.000 0.449 269 L N -1.963 119.272 121.223 0.020 0.000 2.749 269 L HA 0.089 4.427 4.340 -0.003 0.000 0.242 269 L C 1.950 178.834 176.870 0.022 0.000 1.103 269 L CA 0.955 55.806 54.840 0.017 0.000 0.906 269 L CB 0.077 42.137 42.059 0.002 0.000 1.228 269 L HN 0.454 nan 8.230 nan 0.000 0.517 270 T N -4.667 109.903 114.554 0.027 0.000 3.054 270 T HA 0.089 4.437 4.350 -0.003 0.000 0.255 270 T C 0.860 175.592 174.700 0.053 0.000 1.035 270 T CA -0.128 61.989 62.100 0.029 0.000 0.941 270 T CB -0.252 68.626 68.868 0.017 0.000 1.026 270 T HN -0.068 nan 8.240 nan 0.000 0.533 271 T N 2.561 117.158 114.554 0.070 0.000 2.866 271 T HA 0.387 4.735 4.350 -0.003 0.000 0.293 271 T C 1.509 176.292 174.700 0.139 0.000 1.005 271 T CA 1.401 63.542 62.100 0.067 0.000 1.162 271 T CB -0.101 68.787 68.868 0.033 0.000 0.968 271 T HN 0.851 nan 8.240 nan 0.000 0.530 272 G N 3.247 112.097 108.800 0.082 0.000 2.194 272 G HA2 -0.254 3.704 3.960 -0.003 0.000 0.236 272 G HA3 -0.254 3.704 3.960 -0.003 0.000 0.236 272 G C 0.178 175.123 174.900 0.075 0.000 0.987 272 G CA 0.162 45.335 45.100 0.121 0.000 0.635 272 G HN 0.819 nan 8.290 nan 0.000 0.520 273 M N 2.600 122.224 119.600 0.039 0.000 2.233 273 M HA 0.553 5.031 4.480 -0.003 0.000 0.350 273 M C 0.820 177.092 176.300 -0.048 0.000 1.176 273 M CA 0.684 55.983 55.300 -0.002 0.000 1.150 273 M CB 0.743 33.346 32.600 0.004 0.000 1.530 273 M HN 0.439 nan 8.290 nan 0.000 0.459 274 T N 2.792 117.302 114.554 -0.074 0.000 2.811 274 T HA 0.475 4.823 4.350 -0.003 0.000 0.309 274 T C -0.276 174.370 174.700 -0.091 0.000 1.005 274 T CA -0.981 61.019 62.100 -0.167 0.000 0.955 274 T CB -0.236 68.510 68.868 -0.203 0.000 0.970 274 T HN 0.491 nan 8.240 nan 0.000 0.496 275 V N 3.027 122.881 119.914 -0.100 0.000 2.455 275 V HA 0.580 4.698 4.120 -0.003 0.000 0.273 275 V C 0.672 176.712 176.094 -0.090 0.000 1.045 275 V CA -0.712 61.559 62.300 -0.047 0.000 0.976 275 V CB -0.069 31.733 31.823 -0.034 0.000 0.993 275 V HN 1.126 nan 8.190 nan 0.000 0.475 276 A N 3.552 126.330 122.820 -0.069 0.000 2.304 276 A HA 0.555 4.873 4.320 -0.003 0.000 0.314 276 A C -0.332 177.092 177.584 -0.266 0.000 1.187 276 A CA -0.544 51.341 52.037 -0.253 0.000 0.810 276 A CB 0.857 19.608 19.000 -0.415 0.000 1.183 276 A HN 0.722 nan 8.150 nan 0.000 0.487 277 D N 2.676 122.907 120.400 -0.281 0.000 2.453 277 D HA 0.285 4.923 4.640 -0.003 0.000 0.223 277 D C -0.185 175.989 176.300 -0.209 0.000 1.183 277 D CA -0.058 53.849 54.000 -0.156 0.000 0.933 277 D CB -0.233 40.514 40.800 -0.087 0.000 1.038 277 D HN 0.427 nan 8.370 nan 0.000 0.513 278 F N 1.568 121.508 119.950 -0.018 0.000 2.797 278 F HA 0.170 4.695 4.527 -0.004 0.000 0.302 278 F C 1.568 177.375 175.800 0.011 0.000 1.130 278 F CA -0.264 57.720 58.000 -0.027 0.000 1.387 278 F CB 0.169 39.144 39.000 -0.041 0.000 1.107 278 F HN -0.052 nan 8.300 nan 0.000 0.577 279 R N 0.037 120.635 120.500 0.164 0.000 2.698 279 R HA -0.083 4.255 4.340 -0.003 0.000 0.266 279 R C 1.124 177.538 176.300 0.189 0.000 1.026 279 R CA 0.137 56.323 56.100 0.142 0.000 1.102 279 R CB 0.106 30.468 30.300 0.104 0.000 0.978 279 R HN 0.300 nan 8.270 nan 0.000 0.436 280 Y N 2.026 122.356 120.300 0.050 0.000 1.807 280 Y HA -0.325 4.223 4.550 -0.003 0.000 0.160 280 Y C -0.750 175.167 175.900 0.028 0.000 1.054 280 Y CA 1.147 59.268 58.100 0.036 0.000 0.792 280 Y CB -0.906 37.569 38.460 0.026 0.000 0.659 280 Y HN 0.496 nan 8.280 nan 0.000 0.624 281 P HA 0.181 nan 4.420 nan 0.000 0.291 281 P C -1.344 175.978 177.300 0.037 0.000 1.340 281 P CA 0.151 63.264 63.100 0.023 0.000 0.799 281 P CB 0.785 32.465 31.700 -0.034 0.000 0.917 282 R N 4.159 124.678 120.500 0.032 0.000 2.410 282 R HA 0.392 4.730 4.340 -0.003 0.000 0.288 282 R C -1.819 174.481 176.300 0.001 0.000 1.051 282 R CA -1.709 54.401 56.100 0.017 0.000 1.021 282 R CB -0.321 29.991 30.300 0.020 0.000 1.032 282 R HN 0.449 nan 8.270 nan 0.000 0.481 283 P HA 0.083 nan 4.420 nan 0.000 0.269 283 P C 0.186 177.483 177.300 -0.005 0.000 1.209 283 P CA -0.279 62.817 63.100 -0.007 0.000 0.776 283 P CB 0.793 32.487 31.700 -0.010 0.000 0.876 284 K N 1.327 121.725 120.400 -0.004 0.000 2.057 284 K HA -0.030 4.288 4.320 -0.003 0.000 0.207 284 K C 0.417 177.017 176.600 0.001 0.000 1.049 284 K CA 1.063 57.349 56.287 -0.001 0.000 0.931 284 K CB -0.276 32.223 32.500 -0.002 0.000 0.714 284 K HN 0.457 nan 8.250 nan 0.000 0.440 285 N N 0.780 119.481 118.700 0.001 0.000 2.444 285 N HA 0.127 4.865 4.740 -0.003 0.000 0.262 285 N C -1.305 174.207 175.510 0.003 0.000 0.974 285 N CA -0.235 52.817 53.050 0.004 0.000 0.933 285 N CB 1.575 40.065 38.487 0.006 0.000 1.137 285 N HN 0.058 nan 8.380 nan 0.000 0.498 286 C N 2.911 122.214 119.300 0.004 0.000 2.442 286 C HA 0.348 4.806 4.460 -0.003 0.000 0.335 286 C C 1.216 176.213 174.990 0.012 0.000 1.134 286 C CA -0.698 58.321 59.018 0.002 0.000 1.344 286 C CB -0.064 27.668 27.740 -0.014 0.000 1.956 286 C HN 0.768 nan 8.230 nan 0.000 0.438 287 R N 2.147 122.662 120.500 0.025 0.000 2.323 287 R HA 0.110 4.448 4.340 -0.003 0.000 0.198 287 R C 0.826 177.142 176.300 0.028 0.000 0.988 287 R CA 0.564 56.687 56.100 0.038 0.000 1.041 287 R CB -0.232 30.110 30.300 0.071 0.000 0.926 287 R HN 0.765 nan 8.270 nan 0.000 0.476 288 T N -0.954 113.613 114.554 0.022 0.000 2.912 288 T HA 0.480 4.828 4.350 -0.003 0.000 0.288 288 T C -0.746 173.946 174.700 -0.014 0.000 1.030 288 T CA -0.926 61.184 62.100 0.018 0.000 1.020 288 T CB 2.063 70.982 68.868 0.085 0.000 1.056 288 T HN 0.271 nan 8.240 nan 0.000 0.480 289 Q N 0.402 120.186 119.800 -0.026 0.000 2.435 289 Q HA 0.679 5.017 4.340 -0.003 0.000 0.282 289 Q C -1.380 174.591 176.000 -0.048 0.000 1.020 289 Q CA -1.336 54.438 55.803 -0.049 0.000 0.820 289 Q CB 2.088 30.801 28.738 -0.042 0.000 1.436 289 Q HN 0.815 nan 8.270 nan 0.000 0.395 290 V N -1.489 118.396 119.914 -0.049 0.000 2.715 290 V HA 0.973 5.091 4.120 -0.003 0.000 0.310 290 V C -0.052 176.053 176.094 0.018 0.000 1.054 290 V CA -0.475 61.828 62.300 0.005 0.000 0.928 290 V CB 1.206 33.049 31.823 0.035 0.000 1.007 290 V HN 1.012 nan 8.190 nan 0.000 0.437 291 A N 3.095 125.937 122.820 0.036 0.000 2.371 291 A HA 0.724 5.042 4.320 -0.003 0.000 0.257 291 A C 0.466 178.131 177.584 0.135 0.000 1.089 291 A CA 0.081 52.134 52.037 0.027 0.000 0.794 291 A CB 1.102 20.085 19.000 -0.027 0.000 1.029 291 A HN 1.230 nan 8.150 nan 0.000 0.488 292 V N 1.693 121.669 119.914 0.105 0.000 3.938 292 V HA 0.228 4.346 4.120 -0.003 0.000 0.193 292 V C 0.692 176.845 176.094 0.098 0.000 1.148 292 V CA 0.928 63.311 62.300 0.138 0.000 1.354 292 V CB -0.544 31.335 31.823 0.094 0.000 1.627 292 V HN 0.858 nan 8.190 nan 0.000 0.512 293 K N 0.964 121.410 120.400 0.077 0.000 2.130 293 K HA 0.591 4.909 4.320 -0.003 0.000 0.268 293 K C -1.097 175.542 176.600 0.066 0.000 0.983 293 K CA -0.357 55.972 56.287 0.071 0.000 0.893 293 K CB 1.576 34.116 32.500 0.068 0.000 1.066 293 K HN 0.270 nan 8.250 nan 0.000 0.450 294 L N 2.748 124.011 121.223 0.067 0.000 2.334 294 L HA 0.418 4.756 4.340 -0.003 0.000 0.276 294 L C -0.878 176.058 176.870 0.109 0.000 1.014 294 L CA -0.287 54.585 54.840 0.054 0.000 0.815 294 L CB 1.707 43.755 42.059 -0.018 0.000 1.268 294 L HN 0.708 nan 8.230 nan 0.000 0.428 295 D N 3.491 123.958 120.400 0.112 0.000 2.517 295 D HA -0.007 4.631 4.640 -0.003 0.000 0.220 295 D C 1.075 177.510 176.300 0.224 0.000 1.158 295 D CA 0.055 54.150 54.000 0.158 0.000 0.992 295 D CB -0.087 40.789 40.800 0.126 0.000 1.058 295 D HN 0.586 nan 8.370 nan 0.000 0.516 296 F N 2.814 122.842 119.950 0.131 0.000 2.048 296 F HA -0.356 4.169 4.527 -0.003 0.000 0.296 296 F C 1.689 177.689 175.800 0.333 0.000 1.109 296 F CA 2.017 60.154 58.000 0.229 0.000 1.214 296 F CB 0.239 39.370 39.000 0.219 0.000 0.963 296 F HN 0.323 nan 8.300 nan 0.000 0.491 297 D N -0.089 120.559 120.400 0.413 0.000 2.078 297 D HA -0.216 4.422 4.640 -0.003 0.000 0.193 297 D C 2.249 178.646 176.300 0.162 0.000 0.990 297 D CA 1.507 55.679 54.000 0.287 0.000 0.827 297 D CB -0.618 40.331 40.800 0.249 0.000 0.975 297 D HN 0.326 nan 8.370 nan 0.000 0.451 298 K N -0.017 120.466 120.400 0.138 0.000 2.160 298 K HA -0.184 4.134 4.320 -0.003 0.000 0.206 298 K C 2.159 178.786 176.600 0.046 0.000 1.047 298 K CA 0.757 57.093 56.287 0.082 0.000 0.930 298 K CB -0.200 32.349 32.500 0.082 0.000 0.720 298 K HN 0.041 nan 8.250 nan 0.000 0.450 299 F N -0.102 119.780 119.950 -0.113 0.000 2.060 299 F HA -0.167 4.359 4.527 -0.003 0.000 0.295 299 F C 1.677 177.290 175.800 -0.311 0.000 1.120 299 F CA 1.612 59.452 58.000 -0.267 0.000 1.205 299 F CB -0.746 37.986 39.000 -0.446 0.000 0.986 299 F HN 0.069 nan 8.300 nan 0.000 0.470 300 W N 0.138 121.213 121.300 -0.374 0.000 2.342 300 W HA -0.209 4.449 4.660 -0.004 0.000 0.297 300 W C 2.703 179.029 176.519 -0.322 0.000 1.213 300 W CA 1.341 58.401 57.345 -0.475 0.000 1.251 300 W CB -1.028 28.232 29.460 -0.334 0.000 1.136 300 W HN 0.106 nan 8.180 nan 0.000 0.526 301 C N -0.204 119.106 119.300 0.016 0.000 2.401 301 C HA -0.239 4.219 4.460 -0.003 0.000 0.276 301 C C 2.622 177.573 174.990 -0.066 0.000 1.233 301 C CA 0.788 59.806 59.018 -0.001 0.000 1.753 301 C CB -1.546 26.202 27.740 0.014 0.000 2.029 301 C HN 0.329 nan 8.230 nan 0.000 0.478 302 L N 0.403 121.539 121.223 -0.145 0.000 2.046 302 L HA -0.148 4.190 4.340 -0.003 0.000 0.208 302 L C 2.621 179.385 176.870 -0.175 0.000 1.077 302 L CA 1.305 56.049 54.840 -0.159 0.000 0.747 302 L CB -0.809 41.133 42.059 -0.194 0.000 0.896 302 L HN 0.239 nan 8.230 nan 0.000 0.432 303 V N 0.004 119.744 119.914 -0.290 0.000 2.261 303 V HA -0.302 3.816 4.120 -0.003 0.000 0.246 303 V C 2.464 178.543 176.094 -0.025 0.000 1.047 303 V CA 1.564 63.752 62.300 -0.186 0.000 1.015 303 V CB -0.409 31.266 31.823 -0.246 0.000 0.642 303 V HN 0.254 nan 8.190 nan 0.000 0.446 304 I N 0.715 121.291 120.570 0.010 0.000 2.099 304 I HA -0.287 3.881 4.170 -0.003 0.000 0.239 304 I C 2.475 178.588 176.117 -0.006 0.000 1.066 304 I CA 2.554 63.867 61.300 0.022 0.000 1.324 304 I CB -1.388 36.626 38.000 0.023 0.000 1.037 304 I HN 0.471 nan 8.210 nan 0.000 0.401 305 D N 0.840 121.227 120.400 -0.022 0.000 2.154 305 D HA -0.224 4.414 4.640 -0.003 0.000 0.190 305 D C 2.133 178.413 176.300 -0.033 0.000 1.003 305 D CA 2.179 56.162 54.000 -0.028 0.000 0.849 305 D CB 0.055 40.834 40.800 -0.035 0.000 0.942 305 D HN 0.329 nan 8.370 nan 0.000 0.446 306 A N 0.004 122.804 122.820 -0.034 0.000 1.883 306 A HA -0.122 4.196 4.320 -0.003 0.000 0.217 306 A C 2.522 180.088 177.584 -0.030 0.000 1.186 306 A CA 1.361 53.381 52.037 -0.028 0.000 0.624 306 A CB -0.955 18.043 19.000 -0.004 0.000 0.822 306 A HN 0.410 nan 8.150 nan 0.000 0.444 307 L N -1.069 120.144 121.223 -0.016 0.000 2.042 307 L HA -0.240 4.098 4.340 -0.003 0.000 0.210 307 L C 2.670 179.506 176.870 -0.056 0.000 1.076 307 L CA 1.899 56.713 54.840 -0.044 0.000 0.749 307 L CB -0.522 41.534 42.059 -0.005 0.000 0.893 307 L HN 0.506 nan 8.230 nan 0.000 0.432 308 E N -0.202 119.976 120.200 -0.037 0.000 2.051 308 E HA -0.242 4.106 4.350 -0.003 0.000 0.192 308 E C 2.311 178.883 176.600 -0.046 0.000 0.991 308 E CA 1.246 57.624 56.400 -0.036 0.000 0.799 308 E CB 0.076 29.760 29.700 -0.027 0.000 0.748 308 E HN 0.291 nan 8.360 nan 0.000 0.449 309 R N 0.001 120.469 120.500 -0.052 0.000 2.081 309 R HA -0.122 4.216 4.340 -0.003 0.000 0.235 309 R C 2.277 178.532 176.300 -0.075 0.000 1.131 309 R CA 1.189 57.251 56.100 -0.064 0.000 0.960 309 R CB -0.262 29.992 30.300 -0.077 0.000 0.856 309 R HN 0.182 nan 8.270 nan 0.000 0.436 310 I N -0.116 120.406 120.570 -0.081 0.000 2.179 310 I HA -0.179 3.989 4.170 -0.003 0.000 0.242 310 I C 1.662 177.743 176.117 -0.060 0.000 1.088 310 I CA 1.500 62.758 61.300 -0.071 0.000 1.357 310 I CB -0.561 37.383 38.000 -0.094 0.000 1.051 310 I HN 0.479 nan 8.210 nan 0.000 0.409 311 G N 0.169 108.928 108.800 -0.069 0.000 2.528 311 G HA2 -0.279 3.679 3.960 -0.003 0.000 0.262 311 G HA3 -0.279 3.679 3.960 -0.003 0.000 0.262 311 G C -0.216 174.648 174.900 -0.060 0.000 1.200 311 G CA 0.071 45.139 45.100 -0.054 0.000 0.951 311 G HN 0.286 nan 8.290 nan 0.000 0.566 312 D N 2.237 122.612 120.400 -0.041 0.000 2.458 312 D HA 0.518 5.156 4.640 -0.003 0.000 0.258 312 D C -1.437 174.845 176.300 -0.030 0.000 1.134 312 D CA -0.563 53.413 54.000 -0.039 0.000 0.915 312 D CB 0.857 41.642 40.800 -0.026 0.000 1.028 312 D HN 0.287 nan 8.370 nan 0.000 0.508 313 P HA 0.000 nan 4.420 nan 0.000 0.216 313 P CA 0.000 63.089 63.100 -0.019 0.000 0.800 313 P CB 0.000 31.688 31.700 -0.019 0.000 0.726